1-methyl-2-(3-methylbutyl)-7-propoxy-9-propylpyrido[3,4-b]indol-2-ium bromide

C23H33BrN2O — CID 118733428

IUPAC1-methyl-2-(3-methylbutyl)-7-propoxy-9-propylpyrido[3,4-b]indol-2-ium bromide
SMILESCCCOc1ccc2c3cc[n+](CCC(C)C)c(C)c3n(CCC)c2c1.[Br-]
InChIInChI=1S/C23H33N2O.BrH/c1-6-12-25-22-16-19(26-15-7-2)8-9-20(22)21-11-14-24(13-10-17(3)4)18(5)23(21)25;/h8-9,11,14,16-17H,6-7,10,12-13,15H2,1-5H3;1H/q+1;/p-1
InChIKeyIIMDYFGKRXUJCI-UHFFFAOYSA-M
MW433.43 g/mol
LogP2.64
Rot. Bonds8

About 1-methyl-2-(3-methylbutyl)-7-propoxy-9-propylpyrido[3,4-b]indol-2-ium bromide

1-methyl-2-(3-methylbutyl)-7-propoxy-9-propylpyrido[3,4-b]indol-2-ium bromide (PubChem CID 118733428) has the molecular formula C23H33BrN2O and a molecular weight of 433.43 g/mol. Its IUPAC name is 1-methyl-2-(3-methylbutyl)-7-propoxy-9-propylpyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name1-methyl-2-(3-methylbutyl)-7-propoxy-9-propylpyrido[3,4-b]indol-2-ium bromide
PubChem CID118733428
Molecular FormulaC23H33BrN2O
Molecular Weight433.43 g/mol
Exact Mass432.18
IUPAC Name1-methyl-2-(3-methylbutyl)-7-propoxy-9-propylpyrido[3,4-b]indol-2-ium bromide
SMILESCCCOc1ccc2c3cc[n+](CCC(C)C)c(C)c3n(CCC)c2c1.[Br-]
InChIInChI=1S/C23H33N2O.BrH/c1-6-12-25-22-16-19(26-15-7-2)8-9-20(22)21-11-14-24(13-10-17(3)4)18(5)23(21)25;/h8-9,11,14,16-17H,6-7,10,12-13,15H2,1-5H3;1H/q+1;/p-1
InChIKeyIIMDYFGKRXUJCI-UHFFFAOYSA-M
XLogP2.64
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methyl-2-(3-methylbutyl)-7-propoxy-9-propylpyrido[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

1-methyl-7-(3-methylbutoxy)-2-(2-methylpropyl)-9-propylpyrido[3,4-b]indol-2-ium
CID 118733441
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-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-9-(2-methylpropyl)-7-propoxypyrido[3,4-b]indole
CID 174692648
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
7-hexoxy-9-[6-(7-hexoxy-1-methylpyrido[3,4-b]indol-9-yl)hexyl]-1-methylpyrido[3,4-b]indole
CID 71539520
2-benzyl-7-[(4-fluorophenyl)methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium
CID 171343692
3-chloro-6-propoxy-10-propylacridin-9-one;propane
CID 143680661
9-benzyl-2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
CID 54766731

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-methylbutyl)-7-propoxy-9-propylpyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 1-methyl-2-(3-methylbutyl)-7-propoxy-9-propylpyrido[3,4-b]indol-2-ium bromide (CID 118733428) is 1-methyl-2-(3-methylbutyl)-7-propoxy-9-propylpyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 1-methyl-2-(3-methylbutyl)-7-propoxy-9-propylpyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 1-methyl-2-(3-methylbutyl)-7-propoxy-9-propylpyrido[3,4-b]indol-2-ium bromide is CCCOc1ccc2c3cc[n+](CCC(C)C)c(C)c3n(CCC)c2c1.[Br-].
What is the InChIKey of 1-methyl-2-(3-methylbutyl)-7-propoxy-9-propylpyrido[3,4-b]indol-2-ium bromide?
The InChIKey is IIMDYFGKRXUJCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H33N2O.BrH/c1-6-12-25-22-16-19(26-15-7-2)8-9-20(22)21-11-14-24(13-10-17(3)4)18(5)23(21)25;/h8-9,11,14,16-17H,6-7,10,12-13,15H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-2-(3-methylbutyl)-7-propoxy-9-propylpyrido[3,4-b]indol-2-ium bromide?
1-methyl-2-(3-methylbutyl)-7-propoxy-9-propylpyrido[3,4-b]indol-2-ium bromide has a molecular weight of 433.43 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3-methylbutyl)-7-propoxy-9-propylpyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 118733428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).