2-benzyl-9-butyl-1-methyl-7-octoxypyrido[3,4-b]indol-2-ium bromide

C31H41BrN2O — CID 71575373

IUPAC2-benzyl-9-butyl-1-methyl-7-octoxypyrido[3,4-b]indol-2-ium bromide
SMILESCCCCCCCCOc1ccc2c3cc[n+](Cc4ccccc4)c(C)c3n(CCCC)c2c1.[Br-]
InChIInChI=1S/C31H41N2O.BrH/c1-4-6-8-9-10-14-22-34-27-17-18-28-29-19-21-32(24-26-15-12-11-13-16-26)25(3)31(29)33(20-7-5-2)30(28)23-27;/h11-13,15-19,21,23H,4-10,14,20,22,24H2,1-3H3;1H/q+1;/p-1
InChIKeyJINYFAIHLNINNZ-UHFFFAOYSA-M
MW537.59 g/mol
LogP4.98
Rot. Bonds13

About 2-benzyl-9-butyl-1-methyl-7-octoxypyrido[3,4-b]indol-2-ium bromide

2-benzyl-9-butyl-1-methyl-7-octoxypyrido[3,4-b]indol-2-ium bromide (PubChem CID 71575373) has the molecular formula C31H41BrN2O and a molecular weight of 537.59 g/mol. Its IUPAC name is 2-benzyl-9-butyl-1-methyl-7-octoxypyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name2-benzyl-9-butyl-1-methyl-7-octoxypyrido[3,4-b]indol-2-ium bromide
PubChem CID71575373
Molecular FormulaC31H41BrN2O
Molecular Weight537.59 g/mol
Exact Mass536.24
IUPAC Name2-benzyl-9-butyl-1-methyl-7-octoxypyrido[3,4-b]indol-2-ium bromide
SMILESCCCCCCCCOc1ccc2c3cc[n+](Cc4ccccc4)c(C)c3n(CCCC)c2c1.[Br-]
InChIInChI=1S/C31H41N2O.BrH/c1-4-6-8-9-10-14-22-34-27-17-18-28-29-19-21-32(24-26-15-12-11-13-16-26)25(3)31(29)33(20-7-5-2)30(28)23-27;/h11-13,15-19,21,23H,4-10,14,20,22,24H2,1-3H3;1H/q+1;/p-1
InChIKeyJINYFAIHLNINNZ-UHFFFAOYSA-M
XLogP4.98
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
6-Methoxy-1-methyl-9H-pyrido(3,4-b)indole
CID 5376026
N-Methyl-5-benzyloxyindole
CID 259196
7-methoxy-9H-pyrido(3,4-b)indole
CID 9815570
7-Benzyloxyquinoline
CID 3035604
3-Ethoxy-beta-carboline
CID 124477
3-methoxy-9H-pyrido[3,4-b]indole
CID 363113
3-Isopropoxy-9H-beta-carboline
CID 4713435
3-Butoxy-9H-beta-carboline
CID 4713436

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-9-butyl-1-methyl-7-octoxypyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 2-benzyl-9-butyl-1-methyl-7-octoxypyrido[3,4-b]indol-2-ium bromide (CID 71575373) is 2-benzyl-9-butyl-1-methyl-7-octoxypyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 2-benzyl-9-butyl-1-methyl-7-octoxypyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 2-benzyl-9-butyl-1-methyl-7-octoxypyrido[3,4-b]indol-2-ium bromide is CCCCCCCCOc1ccc2c3cc[n+](Cc4ccccc4)c(C)c3n(CCCC)c2c1.[Br-].
What is the InChIKey of 2-benzyl-9-butyl-1-methyl-7-octoxypyrido[3,4-b]indol-2-ium bromide?
The InChIKey is JINYFAIHLNINNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H41N2O.BrH/c1-4-6-8-9-10-14-22-34-27-17-18-28-29-19-21-32(24-26-15-12-11-13-16-26)25(3)31(29)33(20-7-5-2)30(28)23-27;/h11-13,15-19,21,23H,4-10,14,20,22,24H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-benzyl-9-butyl-1-methyl-7-octoxypyrido[3,4-b]indol-2-ium bromide?
2-benzyl-9-butyl-1-methyl-7-octoxypyrido[3,4-b]indol-2-ium bromide has a molecular weight of 537.59 g/mol, XLogP of 4.98, 13 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-octoxypyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 71575373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).