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

C32H35BrN2O — CID 54767197

IUPAC9-benzyl-2-hexyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
SMILESCCCCCC[n+]1ccc2c3ccc(OCc4ccccc4)cc3n(Cc3ccccc3)c2c1C.[Br-]
InChIInChI=1S/C32H35N2O.BrH/c1-3-4-5-12-20-33-21-19-30-29-18-17-28(35-24-27-15-10-7-11-16-27)22-31(29)34(32(30)25(33)2)23-26-13-8-6-9-14-26;/h6-11,13-19,21-22H,3-5,12,20,23-24H2,1-2H3;1H/q+1;/p-1
InChIKeyKRSNLGJGHQIGRU-UHFFFAOYSA-M
MW543.55 g/mol
LogP4.60
Rot. Bonds10

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

9-benzyl-2-hexyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide (PubChem CID 54767197) has the molecular formula C32H35BrN2O and a molecular weight of 543.55 g/mol. Its IUPAC name is 9-benzyl-2-hexyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name9-benzyl-2-hexyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
PubChem CID54767197
Molecular FormulaC32H35BrN2O
Molecular Weight543.55 g/mol
Exact Mass542.19
IUPAC Name9-benzyl-2-hexyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
SMILESCCCCCC[n+]1ccc2c3ccc(OCc4ccccc4)cc3n(Cc3ccccc3)c2c1C.[Br-]
InChIInChI=1S/C32H35N2O.BrH/c1-3-4-5-12-20-33-21-19-30-29-18-17-28(35-24-27-15-10-7-11-16-27)22-31(29)34(32(30)25(33)2)23-26-13-8-6-9-14-26;/h6-11,13-19,21-22H,3-5,12,20,23-24H2,1-2H3;1H/q+1;/p-1
InChIKeyKRSNLGJGHQIGRU-UHFFFAOYSA-M
XLogP4.60
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-benzyl-2-hexyl-1-methyl-7-phenylmethoxypyrido[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

Harmine
CID 5280953
Harmine Hydrochloride
CID 5359389
9-Methoxy-6H-indolo(3,2,1-de)(1,5)naphthyridin-6-one
CID 9881423
N-butylharmine
CID 486624
7-Benzyloxyquinoline
CID 3035604
3-Ethoxy-beta-carboline
CID 124477
3-Isopropoxy-9H-beta-carboline
CID 4713435
3-Butoxy-9H-beta-carboline
CID 4713436
3-Propoxy-beta-carboline
CID 4713437
3-Isobutoxy-9H-beta-carboline
CID 10333698
3-sec-Butoxy-9H-beta-carboline
CID 11778239
3-(3-Methyl-butoxy)-9H-beta-carboline
CID 11779007

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-hexyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 9-benzyl-2-hexyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide (CID 54767197) is 9-benzyl-2-hexyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 9-benzyl-2-hexyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 9-benzyl-2-hexyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide is CCCCCC[n+]1ccc2c3ccc(OCc4ccccc4)cc3n(Cc3ccccc3)c2c1C.[Br-].
What is the InChIKey of 9-benzyl-2-hexyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide?
The InChIKey is KRSNLGJGHQIGRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H35N2O.BrH/c1-3-4-5-12-20-33-21-19-30-29-18-17-28(35-24-27-15-10-7-11-16-27)22-31(29)34(32(30)25(33)2)23-26-13-8-6-9-14-26;/h6-11,13-19,21-22H,3-5,12,20,23-24H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 9-benzyl-2-hexyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide?
9-benzyl-2-hexyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide has a molecular weight of 543.55 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-hexyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 54767197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).