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

C31H33BrN2O — CID 54767201

IUPAC9-benzyl-1-methyl-2-(3-methylbutyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
SMILESCc1c2c(cc[n+]1CCC(C)C)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.[Br-]
InChIInChI=1S/C31H33N2O.BrH/c1-23(2)16-18-32-19-17-29-28-15-14-27(34-22-26-12-8-5-9-13-26)20-30(28)33(31(29)24(32)3)21-25-10-6-4-7-11-25;/h4-15,17,19-20,23H,16,18,21-22H2,1-3H3;1H/q+1;/p-1
InChIKeyLORBSHDWYPHBDQ-UHFFFAOYSA-M
MW529.52 g/mol
LogP4.07
Rot. Bonds8

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

9-benzyl-1-methyl-2-(3-methylbutyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide (PubChem CID 54767201) has the molecular formula C31H33BrN2O and a molecular weight of 529.52 g/mol. Its IUPAC name is 9-benzyl-1-methyl-2-(3-methylbutyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name9-benzyl-1-methyl-2-(3-methylbutyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
PubChem CID54767201
Molecular FormulaC31H33BrN2O
Molecular Weight529.52 g/mol
Exact Mass528.18
IUPAC Name9-benzyl-1-methyl-2-(3-methylbutyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide
SMILESCc1c2c(cc[n+]1CCC(C)C)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.[Br-]
InChIInChI=1S/C31H33N2O.BrH/c1-23(2)16-18-32-19-17-29-28-15-14-27(34-22-26-12-8-5-9-13-26)20-30(28)33(31(29)24(32)3)21-25-10-6-4-7-11-25;/h4-15,17,19-20,23H,16,18,21-22H2,1-3H3;1H/q+1;/p-1
InChIKeyLORBSHDWYPHBDQ-UHFFFAOYSA-M
XLogP4.07
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 54.07
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

Harmine
CID 5280953
Harmine Hydrochloride
CID 5359389
Ass234
CID 53378764
9-Methoxy-6H-indolo(3,2,1-de)(1,5)naphthyridin-6-one
CID 9881423
7-methoxy-9H-pyrido(3,4-b)indole
CID 9815570
7-Benzyloxyquinoline
CID 3035604
3-Ethoxy-beta-carboline
CID 124477
3-Isopropoxy-9H-beta-carboline
CID 4713435
3-Butoxy-9H-beta-carboline
CID 4713436
3-Propoxy-beta-carboline
CID 4713437
3-Isobutoxy-9H-beta-carboline
CID 10333698
3-Benzyloxy-9H-beta-carboline
CID 10335601

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-1-methyl-2-(3-methylbutyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 9-benzyl-1-methyl-2-(3-methylbutyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide (CID 54767201) is 9-benzyl-1-methyl-2-(3-methylbutyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 9-benzyl-1-methyl-2-(3-methylbutyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 9-benzyl-1-methyl-2-(3-methylbutyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide is Cc1c2c(cc[n+]1CCC(C)C)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.[Br-].
What is the InChIKey of 9-benzyl-1-methyl-2-(3-methylbutyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide?
The InChIKey is LORBSHDWYPHBDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H33N2O.BrH/c1-23(2)16-18-32-19-17-29-28-15-14-27(34-22-26-12-8-5-9-13-26)20-30(28)33(31(29)24(32)3)21-25-10-6-4-7-11-25;/h4-15,17,19-20,23H,16,18,21-22H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 9-benzyl-1-methyl-2-(3-methylbutyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide?
9-benzyl-1-methyl-2-(3-methylbutyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide has a molecular weight of 529.52 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-1-methyl-2-(3-methylbutyl)-7-phenylmethoxypyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 54767201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).