2-benzyl-1-phenyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide

C33H29BrN2 — CID 71739930

IUPAC2-benzyl-1-phenyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
SMILES[Br-].c1ccc(CCCn2c3ccccc3c3cc[n+](Cc4ccccc4)c(-c4ccccc4)c32)cc1
InChIInChI=1S/C33H29N2.BrH/c1-4-13-26(14-5-1)17-12-23-35-31-21-11-10-20-29(31)30-22-24-34(25-27-15-6-2-7-16-27)32(33(30)35)28-18-8-3-9-19-28;/h1-11,13-16,18-22,24H,12,17,23,25H2;1H/q+1;/p-1
InChIKeyCNSAQWCWAPBXKJ-UHFFFAOYSA-M
MW533.51 g/mol
LogP4.43
Rot. Bonds7

About 2-benzyl-1-phenyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide

2-benzyl-1-phenyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide (PubChem CID 71739930) has the molecular formula C33H29BrN2 and a molecular weight of 533.51 g/mol. Its IUPAC name is 2-benzyl-1-phenyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name2-benzyl-1-phenyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
PubChem CID71739930
Molecular FormulaC33H29BrN2
Molecular Weight533.51 g/mol
Exact Mass532.15
IUPAC Name2-benzyl-1-phenyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
SMILES[Br-].c1ccc(CCCn2c3ccccc3c3cc[n+](Cc4ccccc4)c(-c4ccccc4)c32)cc1
InChIInChI=1S/C33H29N2.BrH/c1-4-13-26(14-5-1)17-12-23-35-31-21-11-10-20-29(31)30-22-24-34(25-27-15-6-2-7-16-27)32(33(30)35)28-18-8-3-9-19-28;/h1-11,13-16,18-22,24H,12,17,23,25H2;1H/q+1;/p-1
InChIKeyCNSAQWCWAPBXKJ-UHFFFAOYSA-M
XLogP4.43
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.51
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-benzyl-1-phenyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
CID 71739928
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
6-benzyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-6-ium-2-one
CID 127040251
9-benzyl-2-butyl-1-(2-chlorophenyl)pyrido[3,4-b]indol-2-ium bromide
CID 86289920
N,N'-bis[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]butane-1,4-diamine;hydrochloride
CID 134131134
2-chloro-1-(3-phenylpropyl)indole-3-carbaldehyde
CID 14914493
2-benzyl-9-hexylpyrido[3,4-b]indol-2-ium
CID 71739540
4-(4-methoxyphenyl)-16-(3-phenylpropyl)-3,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene
CID 171780827
1-[2-(4-methoxyphenyl)ethenyl]-9-(3-phenylpropyl)pyrido[3,4-b]indole
CID 75070823
N',N'-dimethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]propane-1,3-diamine
CID 54753268
N',N'-diethyl-N-[[9-(3-phenylpropyl)pyrido[3,4-b]indol-1-yl]methyl]ethane-1,2-diamine
CID 56642027

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-phenyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 2-benzyl-1-phenyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide (CID 71739930) is 2-benzyl-1-phenyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 2-benzyl-1-phenyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 2-benzyl-1-phenyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide is [Br-].c1ccc(CCCn2c3ccccc3c3cc[n+](Cc4ccccc4)c(-c4ccccc4)c32)cc1.
What is the InChIKey of 2-benzyl-1-phenyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide?
The InChIKey is CNSAQWCWAPBXKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H29N2.BrH/c1-4-13-26(14-5-1)17-12-23-35-31-21-11-10-20-29(31)30-22-24-34(25-27-15-6-2-7-16-27)32(33(30)35)28-18-8-3-9-19-28;/h1-11,13-16,18-22,24H,12,17,23,25H2;1H/q+1;/p-1.
What are the key properties of 2-benzyl-1-phenyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide?
2-benzyl-1-phenyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide has a molecular weight of 533.51 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-phenyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 71739930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).