9-benzyl-2-butyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide

C30H31BrN2O — CID 54767199

IUPAC9-benzyl-2-butyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
SMILESCCCC[n+]1ccc2c3ccc(OCc4ccccc4)cc3n(Cc3ccccc3)c2c1C.[Br-]
InChIInChI=1S/C30H31N2O.BrH/c1-3-4-18-31-19-17-28-27-16-15-26(33-22-25-13-9-6-10-14-25)20-29(27)32(30(28)23(31)2)21-24-11-7-5-8-12-24;/h5-17,19-20H,3-4,18,21-22H2,1-2H3;1H/q+1;/p-1
InChIKeyCMALTLJJSGXTEQ-UHFFFAOYSA-M
MW515.50 g/mol
LogP3.82
Rot. Bonds8

About 9-benzyl-2-butyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide

9-benzyl-2-butyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide (PubChem CID 54767199) has the molecular formula C30H31BrN2O and a molecular weight of 515.50 g/mol. Its IUPAC name is 9-benzyl-2-butyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name9-benzyl-2-butyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
PubChem CID54767199
Molecular FormulaC30H31BrN2O
Molecular Weight515.50 g/mol
Exact Mass514.16
IUPAC Name9-benzyl-2-butyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
SMILESCCCC[n+]1ccc2c3ccc(OCc4ccccc4)cc3n(Cc3ccccc3)c2c1C.[Br-]
InChIInChI=1S/C30H31N2O.BrH/c1-3-4-18-31-19-17-28-27-16-15-26(33-22-25-13-9-6-10-14-25)20-29(27)32(30(28)23(31)2)21-24-11-7-5-8-12-24;/h5-17,19-20H,3-4,18,21-22H2,1-2H3;1H/q+1;/p-1
InChIKeyCMALTLJJSGXTEQ-UHFFFAOYSA-M
XLogP3.82
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.50
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

9-benzyl-2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
CID 54766731
2-benzyl-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium bromide
CID 54767050
2-benzyl-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium
CID 54767051
2-benzyl-7-butoxy-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium
CID 71575484
2-benzyl-7-[(4-fluorophenyl)methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium
CID 171343692
2-benzyl-9-butyl-1-methyl-7-(2-methylpropoxy)pyrido[3,4-b]indol-2-ium
CID 71575372
1-methyl-2-(3-methylbutyl)-7-propoxy-9-propylpyrido[3,4-b]indol-2-ium bromide
CID 118733428
9-benzyl-2-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-2-ium bromide
CID 86289920
7-methoxy-2-[8-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)octyl]-1,9-dimethylpyrido[3,4-b]indol-2-ium dibromide
CID 127045953
1-methyl-7-phenylmethoxy-9-(3-phenylpropyl)pyrido[3,4-b]indole
CID 46703779
1-methyl-7-phenylmethoxy-9-(3-phenylpropyl)pyrido[3,4-b]indole;hydrobromide
CID 46907529
1-methyl-7-(3-methylbutoxy)-2-(2-methylpropyl)-9-propylpyrido[3,4-b]indol-2-ium
CID 118733441

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-butyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 9-benzyl-2-butyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide (CID 54767199) is 9-benzyl-2-butyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 9-benzyl-2-butyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 9-benzyl-2-butyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide is CCCC[n+]1ccc2c3ccc(OCc4ccccc4)cc3n(Cc3ccccc3)c2c1C.[Br-].
What is the InChIKey of 9-benzyl-2-butyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide?
The InChIKey is CMALTLJJSGXTEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H31N2O.BrH/c1-3-4-18-31-19-17-28-27-16-15-26(33-22-25-13-9-6-10-14-25)20-29(27)32(30(28)23(31)2)21-24-11-7-5-8-12-24;/h5-17,19-20H,3-4,18,21-22H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 9-benzyl-2-butyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide?
9-benzyl-2-butyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide has a molecular weight of 515.50 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-butyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 54767199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).