2-benzyl-1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide

C29H37BrN2O — CID 54767371

IUPAC2-benzyl-1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide
SMILESCc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCCC(C)C)cc1n2CCC(C)C.[Br-]
InChIInChI=1S/C29H37N2O.BrH/c1-21(2)13-17-31-28-19-25(32-18-15-22(3)4)11-12-26(28)27-14-16-30(23(5)29(27)31)20-24-9-7-6-8-10-24;/h6-12,14,16,19,21-22H,13,15,17-18,20H2,1-5H3;1H/q+1;/p-1
InChIKeyBKJRAVOKCBMHTR-UHFFFAOYSA-M
MW509.53 g/mol
LogP3.91
Rot. Bonds9

About 2-benzyl-1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide

2-benzyl-1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide (PubChem CID 54767371) has the molecular formula C29H37BrN2O and a molecular weight of 509.53 g/mol. Its IUPAC name is 2-benzyl-1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name2-benzyl-1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide
PubChem CID54767371
Molecular FormulaC29H37BrN2O
Molecular Weight509.53 g/mol
Exact Mass508.21
IUPAC Name2-benzyl-1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide
SMILESCc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCCC(C)C)cc1n2CCC(C)C.[Br-]
InChIInChI=1S/C29H37N2O.BrH/c1-21(2)13-17-31-28-19-25(32-18-15-22(3)4)11-12-26(28)27-14-16-30(23(5)29(27)31)20-24-9-7-6-8-10-24;/h6-12,14,16,19,21-22H,13,15,17-18,20H2,1-5H3;1H/q+1;/p-1
InChIKeyBKJRAVOKCBMHTR-UHFFFAOYSA-M
XLogP3.91
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 53.91
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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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 2-benzyl-1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide (CID 54767371) is 2-benzyl-1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 2-benzyl-1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 2-benzyl-1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide is Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCCC(C)C)cc1n2CCC(C)C.[Br-].
What is the InChIKey of 2-benzyl-1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide?
The InChIKey is BKJRAVOKCBMHTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H37N2O.BrH/c1-21(2)13-17-31-28-19-25(32-18-15-22(3)4)11-12-26(28)27-14-16-30(23(5)29(27)31)20-24-9-7-6-8-10-24;/h6-12,14,16,19,21-22H,13,15,17-18,20H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 2-benzyl-1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide?
2-benzyl-1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide has a molecular weight of 509.53 g/mol, XLogP of 3.91, 9 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-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 54767371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).