2-benzyl-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium

C29H29N2O+ — CID 54767051

IUPAC2-benzyl-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium
SMILESCCCn1c2cc(OCc3ccccc3)ccc2c2cc[n+](Cc3ccccc3)c(C)c21
InChIInChI=1S/C29H29N2O/c1-3-17-31-28-19-25(32-21-24-12-8-5-9-13-24)14-15-26(28)27-16-18-30(22(2)29(27)31)20-23-10-6-4-7-11-23/h4-16,18-19H,3,17,20-21H2,1-2H3/q+1
InChIKeyDLODUNXEIAIMDB-UHFFFAOYSA-N
MW421.56 g/mol
LogP6.43
Rot. Bonds7

About 2-benzyl-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium

2-benzyl-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium (PubChem CID 54767051) has the molecular formula C29H29N2O+ and a molecular weight of 421.56 g/mol. Its IUPAC name is 2-benzyl-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name2-benzyl-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium
PubChem CID54767051
Molecular FormulaC29H29N2O+
Molecular Weight421.56 g/mol
Exact Mass421.23
IUPAC Name2-benzyl-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium
SMILESCCCn1c2cc(OCc3ccccc3)ccc2c2cc[n+](Cc3ccccc3)c(C)c21
InChIInChI=1S/C29H29N2O/c1-3-17-31-28-19-25(32-21-24-12-8-5-9-13-24)14-15-26(28)27-16-18-30(22(2)29(27)31)20-23-10-6-4-7-11-23/h4-16,18-19H,3,17,20-21H2,1-2H3/q+1
InChIKeyDLODUNXEIAIMDB-UHFFFAOYSA-N
XLogP6.43
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.56
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-benzyl-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium 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-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium bromide
CID 54767050
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
9-benzyl-2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
CID 54766731
2-benzyl-9-butyl-1-methyl-7-(2-methylpropoxy)pyrido[3,4-b]indol-2-ium
CID 71575372
9-benzyl-2-butyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
CID 54767199
1-methyl-7-(3-methylbutoxy)-2-(2-methylpropyl)-9-propylpyrido[3,4-b]indol-2-ium
CID 118733441
1-methyl-2-(3-methylbutyl)-7-propoxy-9-propylpyrido[3,4-b]indol-2-ium bromide
CID 118733428
1-methyl-7-phenylmethoxy-9-(3-phenylpropyl)pyrido[3,4-b]indole
CID 46703779
2-benzyl-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
CID 71739928
1-methyl-7-phenylmethoxy-9-(3-phenylpropyl)pyrido[3,4-b]indole;hydrobromide
CID 46907529
3-ethyl-1-[(4-methoxyphenyl)methyl]-2-methyl-5-phenylmethoxybenzimidazol-1-ium
CID 155761946

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium?
The IUPAC name of 2-benzyl-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium (CID 54767051) is 2-benzyl-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium.
What is the SMILES notation for 2-benzyl-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium?
The canonical SMILES for 2-benzyl-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium is CCCn1c2cc(OCc3ccccc3)ccc2c2cc[n+](Cc3ccccc3)c(C)c21.
What is the InChIKey of 2-benzyl-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium?
The InChIKey is DLODUNXEIAIMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N2O/c1-3-17-31-28-19-25(32-21-24-12-8-5-9-13-24)14-15-26(28)27-16-18-30(22(2)29(27)31)20-23-10-6-4-7-11-23/h4-16,18-19H,3,17,20-21H2,1-2H3/q+1.
What are the key properties of 2-benzyl-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium?
2-benzyl-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium has a molecular weight of 421.56 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 54767051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).