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

C27H41BrN2O — CID 54767369

IUPAC1-methyl-7-(3-methylbutoxy)-2,9-bis(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide
SMILESCc1c2c(cc[n+]1CCC(C)C)c1ccc(OCCC(C)C)cc1n2CCC(C)C.[Br-]
InChIInChI=1S/C27H41N2O.BrH/c1-19(2)10-14-28-15-12-25-24-9-8-23(30-17-13-21(5)6)18-26(24)29(16-11-20(3)4)27(25)22(28)7;/h8-9,12,15,18-21H,10-11,13-14,16-17H2,1-7H3;1H/q+1;/p-1
InChIKeyFNEBMMOEXCTUNT-UHFFFAOYSA-M
MW489.54 g/mol
LogP3.91
Rot. Bonds10

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

1-methyl-7-(3-methylbutoxy)-2,9-bis(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide (PubChem CID 54767369) has the molecular formula C27H41BrN2O and a molecular weight of 489.54 g/mol. Its IUPAC name is 1-methyl-7-(3-methylbutoxy)-2,9-bis(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide.

Molecular Properties

Compound Name1-methyl-7-(3-methylbutoxy)-2,9-bis(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide
PubChem CID54767369
Molecular FormulaC27H41BrN2O
Molecular Weight489.54 g/mol
Exact Mass488.24
IUPAC Name1-methyl-7-(3-methylbutoxy)-2,9-bis(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide
SMILESCc1c2c(cc[n+]1CCC(C)C)c1ccc(OCCC(C)C)cc1n2CCC(C)C.[Br-]
InChIInChI=1S/C27H41N2O.BrH/c1-19(2)10-14-28-15-12-25-24-9-8-23(30-17-13-21(5)6)18-26(24)29(16-11-20(3)4)27(25)22(28)7;/h8-9,12,15,18-21H,10-11,13-14,16-17H2,1-7H3;1H/q+1;/p-1
InChIKeyFNEBMMOEXCTUNT-UHFFFAOYSA-M
XLogP3.91
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
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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Related Compounds

Harmine
CID 5280953
Harmine Hydrochloride
CID 5359389
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
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
3-Propoxy-beta-carboline
CID 4713437
3-Isobutoxy-9H-beta-carboline
CID 10333698

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-(3-methylbutoxy)-2,9-bis(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide?
The IUPAC name of 1-methyl-7-(3-methylbutoxy)-2,9-bis(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide (CID 54767369) is 1-methyl-7-(3-methylbutoxy)-2,9-bis(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide.
What is the SMILES notation for 1-methyl-7-(3-methylbutoxy)-2,9-bis(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide?
The canonical SMILES for 1-methyl-7-(3-methylbutoxy)-2,9-bis(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide is Cc1c2c(cc[n+]1CCC(C)C)c1ccc(OCCC(C)C)cc1n2CCC(C)C.[Br-].
What is the InChIKey of 1-methyl-7-(3-methylbutoxy)-2,9-bis(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide?
The InChIKey is FNEBMMOEXCTUNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H41N2O.BrH/c1-19(2)10-14-28-15-12-25-24-9-8-23(30-17-13-21(5)6)18-26(24)29(16-11-20(3)4)27(25)22(28)7;/h8-9,12,15,18-21H,10-11,13-14,16-17H2,1-7H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-7-(3-methylbutoxy)-2,9-bis(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide?
1-methyl-7-(3-methylbutoxy)-2,9-bis(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide has a molecular weight of 489.54 g/mol, XLogP of 3.91, 10 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)-2,9-bis(3-methylbutyl)pyrido[3,4-b]indol-2-ium bromide is sourced from PubChem (CID 54767369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).