1-methyl-7-(3-methylbutoxy)-2-(2-methylpropyl)-9-propylpyrido[3,4-b]indol-2-ium

C24H35N2O+ — CID 118733441

IUPAC1-methyl-7-(3-methylbutoxy)-2-(2-methylpropyl)-9-propylpyrido[3,4-b]indol-2-ium
SMILESCCCn1c2cc(OCCC(C)C)ccc2c2cc[n+](CC(C)C)c(C)c21
InChIInChI=1S/C24H35N2O/c1-7-12-26-23-15-20(27-14-11-17(2)3)8-9-21(23)22-10-13-25(16-18(4)5)19(6)24(22)26/h8-10,13,15,17-18H,7,11-12,14,16H2,1-6H3/q+1
InChIKeyYPMWLVCHXMSCDN-UHFFFAOYSA-N
MW367.56 g/mol
LogP5.88
Rot. Bonds8

About 1-methyl-7-(3-methylbutoxy)-2-(2-methylpropyl)-9-propylpyrido[3,4-b]indol-2-ium

1-methyl-7-(3-methylbutoxy)-2-(2-methylpropyl)-9-propylpyrido[3,4-b]indol-2-ium (PubChem CID 118733441) has the molecular formula C24H35N2O+ and a molecular weight of 367.56 g/mol. Its IUPAC name is 1-methyl-7-(3-methylbutoxy)-2-(2-methylpropyl)-9-propylpyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name1-methyl-7-(3-methylbutoxy)-2-(2-methylpropyl)-9-propylpyrido[3,4-b]indol-2-ium
PubChem CID118733441
Molecular FormulaC24H35N2O+
Molecular Weight367.56 g/mol
Exact Mass367.27
IUPAC Name1-methyl-7-(3-methylbutoxy)-2-(2-methylpropyl)-9-propylpyrido[3,4-b]indol-2-ium
SMILESCCCn1c2cc(OCCC(C)C)ccc2c2cc[n+](CC(C)C)c(C)c21
InChIInChI=1S/C24H35N2O/c1-7-12-26-23-15-20(27-14-11-17(2)3)8-9-21(23)22-10-13-25(16-18(4)5)19(6)24(22)26/h8-10,13,15,17-18H,7,11-12,14,16H2,1-6H3/q+1
InChIKeyYPMWLVCHXMSCDN-UHFFFAOYSA-N
XLogP5.88
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.56
LogP ≤ 55.88
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

1-methyl-2-(3-methylbutyl)-7-propoxy-9-propylpyrido[3,4-b]indol-2-ium bromide
CID 118733428
2-benzyl-1-methyl-7-phenylmethoxy-9-propylpyrido[3,4-b]indol-2-ium
CID 54767051
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-9-butyl-1-methyl-7-(2-methylpropoxy)pyrido[3,4-b]indol-2-ium
CID 71575372
1-methyl-9-(2-methylpropyl)-7-propoxypyrido[3,4-b]indole
CID 174692648
9-benzyl-2-butyl-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
CID 54767199
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
1-ethyl-4-(3-methylbutoxy)benzene
CID 60722998
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
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-7-(3-methylbutoxy)-2-(2-methylpropyl)-9-propylpyrido[3,4-b]indol-2-ium?
The IUPAC name of 1-methyl-7-(3-methylbutoxy)-2-(2-methylpropyl)-9-propylpyrido[3,4-b]indol-2-ium (CID 118733441) is 1-methyl-7-(3-methylbutoxy)-2-(2-methylpropyl)-9-propylpyrido[3,4-b]indol-2-ium.
What is the SMILES notation for 1-methyl-7-(3-methylbutoxy)-2-(2-methylpropyl)-9-propylpyrido[3,4-b]indol-2-ium?
The canonical SMILES for 1-methyl-7-(3-methylbutoxy)-2-(2-methylpropyl)-9-propylpyrido[3,4-b]indol-2-ium is CCCn1c2cc(OCCC(C)C)ccc2c2cc[n+](CC(C)C)c(C)c21.
What is the InChIKey of 1-methyl-7-(3-methylbutoxy)-2-(2-methylpropyl)-9-propylpyrido[3,4-b]indol-2-ium?
The InChIKey is YPMWLVCHXMSCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N2O/c1-7-12-26-23-15-20(27-14-11-17(2)3)8-9-21(23)22-10-13-25(16-18(4)5)19(6)24(22)26/h8-10,13,15,17-18H,7,11-12,14,16H2,1-6H3/q+1.
What are the key properties of 1-methyl-7-(3-methylbutoxy)-2-(2-methylpropyl)-9-propylpyrido[3,4-b]indol-2-ium?
1-methyl-7-(3-methylbutoxy)-2-(2-methylpropyl)-9-propylpyrido[3,4-b]indol-2-ium has a molecular weight of 367.56 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-(3-methylbutoxy)-2-(2-methylpropyl)-9-propylpyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 118733441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).