2-benzyl-9-butyl-1-methyl-7-(2-methylpropoxy)pyrido[3,4-b]indol-2-ium

C27H33N2O+ — CID 71575372

IUPAC2-benzyl-9-butyl-1-methyl-7-(2-methylpropoxy)pyrido[3,4-b]indol-2-ium
SMILESCCCCn1c2cc(OCC(C)C)ccc2c2cc[n+](Cc3ccccc3)c(C)c21
InChIInChI=1S/C27H33N2O/c1-5-6-15-29-26-17-23(30-19-20(2)3)12-13-24(26)25-14-16-28(21(4)27(25)29)18-22-10-8-7-9-11-22/h7-14,16-17,20H,5-6,15,18-19H2,1-4H3/q+1
InChIKeyRIUBAERVSGXLJN-UHFFFAOYSA-N
MW401.57 g/mol
LogP6.27
Rot. Bonds8

About 2-benzyl-9-butyl-1-methyl-7-(2-methylpropoxy)pyrido[3,4-b]indol-2-ium

2-benzyl-9-butyl-1-methyl-7-(2-methylpropoxy)pyrido[3,4-b]indol-2-ium (PubChem CID 71575372) has the molecular formula C27H33N2O+ and a molecular weight of 401.57 g/mol. Its IUPAC name is 2-benzyl-9-butyl-1-methyl-7-(2-methylpropoxy)pyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name2-benzyl-9-butyl-1-methyl-7-(2-methylpropoxy)pyrido[3,4-b]indol-2-ium
PubChem CID71575372
Molecular FormulaC27H33N2O+
Molecular Weight401.57 g/mol
Exact Mass401.26
IUPAC Name2-benzyl-9-butyl-1-methyl-7-(2-methylpropoxy)pyrido[3,4-b]indol-2-ium
SMILESCCCCn1c2cc(OCC(C)C)ccc2c2cc[n+](Cc3ccccc3)c(C)c21
InChIInChI=1S/C27H33N2O/c1-5-6-15-29-26-17-23(30-19-20(2)3)12-13-24(26)25-14-16-28(21(4)27(25)29)18-22-10-8-7-9-11-22/h7-14,16-17,20H,5-6,15,18-19H2,1-4H3/q+1
InChIKeyRIUBAERVSGXLJN-UHFFFAOYSA-N
XLogP6.27
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.57
LogP ≤ 56.27
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

2-benzyl-7-butoxy-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium
CID 71575484
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-[(4-fluorophenyl)methoxy]-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium
CID 171343692
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
2-benzyl-1-methyl-9-(3-phenylpropyl)pyrido[3,4-b]indol-2-ium bromide
CID 71739928
9-benzyl-2-[(4-fluorophenyl)methyl]-1-methyl-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
CID 54766731
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
1-methyl-9-(3-phenylpropyl)-7-propan-2-yloxypyrido[3,4-b]indole;hydrochloride
CID 46704401
1-methyl-7-phenylmethoxy-9-(3-phenylpropyl)pyrido[3,4-b]indole;hydrobromide
CID 46907529

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-9-butyl-1-methyl-7-(2-methylpropoxy)pyrido[3,4-b]indol-2-ium?
The IUPAC name of 2-benzyl-9-butyl-1-methyl-7-(2-methylpropoxy)pyrido[3,4-b]indol-2-ium (CID 71575372) is 2-benzyl-9-butyl-1-methyl-7-(2-methylpropoxy)pyrido[3,4-b]indol-2-ium.
What is the SMILES notation for 2-benzyl-9-butyl-1-methyl-7-(2-methylpropoxy)pyrido[3,4-b]indol-2-ium?
The canonical SMILES for 2-benzyl-9-butyl-1-methyl-7-(2-methylpropoxy)pyrido[3,4-b]indol-2-ium is CCCCn1c2cc(OCC(C)C)ccc2c2cc[n+](Cc3ccccc3)c(C)c21.
What is the InChIKey of 2-benzyl-9-butyl-1-methyl-7-(2-methylpropoxy)pyrido[3,4-b]indol-2-ium?
The InChIKey is RIUBAERVSGXLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N2O/c1-5-6-15-29-26-17-23(30-19-20(2)3)12-13-24(26)25-14-16-28(21(4)27(25)29)18-22-10-8-7-9-11-22/h7-14,16-17,20H,5-6,15,18-19H2,1-4H3/q+1.
What are the key properties of 2-benzyl-9-butyl-1-methyl-7-(2-methylpropoxy)pyrido[3,4-b]indol-2-ium?
2-benzyl-9-butyl-1-methyl-7-(2-methylpropoxy)pyrido[3,4-b]indol-2-ium has a molecular weight of 401.57 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-butyl-1-methyl-7-(2-methylpropoxy)pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 71575372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).