Structural Complex
Chemical ID: A1CRX
IUPAC Name: Rhodamine 101
Formal Charge: 1
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)cc1
InChI: InChI=1S/C31H31N2O/c1-2-8-20(9-3-1)27-25-18-21-10-4-14-32-16-6-12-23(28(21)32)30(25)34-31-24-13-7-17-33-15-5-11-22(29(24)33)19-26(27)31/h1-3,8-9,18-19H,4-7,10-17H2/q+1
InChI Key: ZKXCEWAKFRTOQL-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C32 H31 N2 O3
Molecular weight: 491.600
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 1
Rotatable Bonds: 2
Heavy Atoms: 37
Systematic name
Program Version Descriptor
ACDLabs 14.52 (9P,14R)-9-(2-carboxyphenyl)-2,3,6,7,12,13,16,17-octahydro-1H,5H,11H,15H-pyrido[3,2,1-ij]pyrido[1'',2'',3'':1',8']quinolino[6',5':5,6]pyrano[2,3-f]quinolin-4-ium
OpenEye OEToolkits 3.1.0.0 2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.1^{5,9}.0^{2,17}.0^{4,15}.0^{23,27}.0^{13,28}]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(O)c1ccccc1C=1c2cc3CCCN4CCCc(c34)c2OC2=C3CCC[N+]=4CCCC(=CC=12)C=43
InChI InChI 1.06 InChI=1S/C32H30N2O3/c35-32(36)22-10-2-1-9-21(22)27-25-17-19-7-3-13-33-15-5-11-23(28(19)33)30(25)37-31-24-12-6-16-34-14-4-8-20(29(24)34)18-26(27)31/h1-2,9-10,17-18H,3-8,11-16H2/p+1
InChIKey InChI 1.06 MUSLHCJRTRQOSP-UHFFFAOYSA-O
SMILES_CANONICAL CACTVS 3.385 OC(=O)c1ccccc1C2=C3C=C4CCC[N+]5=C4C(=C3Oc6c7CCCN8CCCc(cc26)c78)CCC5
SMILES CACTVS 3.385 OC(=O)c1ccccc1C2=C3C=C4CCC[N+]5=C4C(=C3Oc6c7CCCN8CCCc(cc26)c78)CCC5
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1ccc(c(c1)C2=C3C=C4CCC[N+]5=C4C(=C3Oc6c2cc7c8c6CCCN8CCC7)CCC5)C(=O)O
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc(c(c1)C2=C3C=C4CCC[N+]5=C4C(=C3Oc6c2cc7c8c6CCCN8CCC7)CCC5)C(=O)O
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