ISDA: 7NWV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: UUE

IUPAC Name: 8-[4-(1-ethyl-1,2,3-triazol-4-yl)butyl]-2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaene

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: [BH2-]1n2cccc2C(CCCCc2c[nH]nn2)=C2C=CC=[N+]12

InChI: InChI=1S/C15H18BN5/c1(5-12-11-17-19-18-12)2-6-13-14-7-3-9-20(14)16-21-10-4-8-15(13)21/h3-4,7-11H,1-2,5-6,16H2,(H,17,18,19)

InChI Key: MCOLHRKHGBJQQV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H28 B F2 N5

Molecular weight: 399.288

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 11

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	8-[4-(1-ethyl-1,2,3-triazol-4-yl)butyl]-2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaene

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H28BF2N5/c1-6-27-13-18(25-26-27)9-7-8-10-19-20-14(2)11-16(4)28(20)22(23,24)29-17(5)12-15(3)21(19)29/h11-13H,6-10H2,1-5H3
InChIKey	InChI	1.03	SOYAGSBCXYKTSE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCn1cc(CCCCC2=C3C(=CC(=[N+]3[B-](F)(F)n4c(C)cc(C)c24)C)C)nn1
SMILES	CACTVS	3.385	CCn1cc(CCCCC2=C3C(=CC(=[N+]3[B-](F)(F)n4c(C)cc(C)c24)C)C)nn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[B-]1(n2c(cc(c2C(=C3[N+]1=C(C=C3C)C)CCCCc4cn(nn4)CC)C)C)(F)F
SMILES	OpenEye OEToolkits	2.0.7	[B-]1(n2c(cc(c2C(=C3[N+]1=C(C=C3C)C)CCCCc4cn(nn4)CC)C)C)(F)F

Chemical Database Mapping

Database	Reference ID
PubChem	162679638

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