Structural Complex
Chemical ID: FLD
IUPAC Name: BIS-(N-ETHYLPYRIDINIUM-(3-METHOXYCARBAZOLE))HEXANE-1,6-DIAMINE
Formal Charge: 4
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc2c(c1)[nH]c1ccc3cc[n+](CC[NH2+]CCCCCC[NH2+]CC[n+]4ccc5ccc6[nH]c7ccccc7c6c5c4)cc3c12
InChI: InChI=1S/C40H40N6/c1(7-19-41-21-25-45-23-17-29-13-15-37-39(33(29)27-45)31-9-3-5-11-35(31)43-37)2-8-20-42-22-26-46-24-18-30-14-16-38-40(34(30)28-46)32-10-4-6-12-36(32)44-38/h3-6,9-18,23-24,27-28,41-42H,1-2,7-8,19-22,25-26H2/p+4
InChI Key: OOWMPBMNWLPKEL-UHFFFAOYSA-R
Physiochemical Descriptor:
Formula: C42 H48 N6 O2
Molecular weight: 668.870
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 4
Rotatable Bonds: 17
Heavy Atoms: 50
Systematic name
Program Version Descriptor
ACDLabs 12.01 2,2'-[hexane-1,6-diylbis(ammonioethane-2,1-diyl)]bis(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium)
OpenEye OEToolkits 1.7.2 2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl-[6-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethylazaniumyl]hexyl]azanium
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O(c3cc4c2c1c[n+](ccc1ccc2nc4cc3)CC[NH2+]CCCCCC[NH2+]CC[n+]5cc8c(cc5)ccc7c8c6c(ccc(OC)c6)n7)C
InChI InChI 1.03 InChI=1S/C42H44N6O2/c1-49-31-9-13-37-33(25-31)41-35-27-47(21-15-29(35)7-11-39(41)45-37)23-19-43-17-5-3-4-6-18-44-20-24-48-22-16-30-8-12-40-42(36(30)28-48)34-26-32(50-2)10-14-38(34)46-40/h7-16,21-22,25-28,43-44H,3-6,17-20,23-24H2,1-2H3/p+4
InChIKey InChI 1.03 VJZICIMRPZDSEJ-UHFFFAOYSA-R
SMILES_CANONICAL CACTVS 3.370 COc1ccc2[nH]c3ccc4cc[n+](CC[NH2+]CCCCCC[NH2+]CC[n+]5ccc6ccc7[nH]c8ccc(OC)cc8c7c6c5)cc4c3c2c1
SMILES CACTVS 3.370 COc1ccc2[nH]c3ccc4cc[n+](CC[NH2+]CCCCCC[NH2+]CC[n+]5ccc6ccc7[nH]c8ccc(OC)cc8c7c6c5)cc4c3c2c1
SMILES_CANONICAL OpenEye OEToolkits 1.7.2 COc1ccc2c(c1)c3c([nH]2)ccc4c3c[n+](cc4)CC[NH2+]CCCCCC[NH2+]CC[n+]5ccc6ccc7c(c6c5)c8cc(ccc8[nH]7)OC
SMILES OpenEye OEToolkits 1.7.2 COc1ccc2c(c1)c3c([nH]2)ccc4c3c[n+](cc4)CC[NH2+]CCCCCC[NH2+]CC[n+]5ccc6ccc7c(c6c5)c8cc(ccc8[nH]7)OC
Chemical Database Mapping
Database Reference ID
PubChem 3358
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