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

C24H35BrN2O2 — CID 54767367

IUPAC2-[1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium-2-yl]ethanol bromide
SMILESCc1c2c(cc[n+]1CCO)c1ccc(OCCC(C)C)cc1n2CCC(C)C.[Br-]
InChIInChI=1S/C24H35N2O2.BrH/c1-17(2)8-12-26-23-16-20(28-15-10-18(3)4)6-7-21(23)22-9-11-25(13-14-27)19(5)24(22)26;/h6-7,9,11,16-18,27H,8,10,12-15H2,1-5H3;1H/q+1;/p-1
InChIKeyWQWPESUTDGGMLK-UHFFFAOYSA-M
MW463.46 g/mol
LogP1.86
Rot. Bonds9

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

2-[1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium-2-yl]ethanol bromide (PubChem CID 54767367) has the molecular formula C24H35BrN2O2 and a molecular weight of 463.46 g/mol. Its IUPAC name is 2-[1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium-2-yl]ethanol bromide.

Molecular Properties

Compound Name2-[1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium-2-yl]ethanol bromide
PubChem CID54767367
Molecular FormulaC24H35BrN2O2
Molecular Weight463.46 g/mol
Exact Mass462.19
IUPAC Name2-[1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium-2-yl]ethanol bromide
SMILESCc1c2c(cc[n+]1CCO)c1ccc(OCCC(C)C)cc1n2CCC(C)C.[Br-]
InChIInChI=1S/C24H35N2O2.BrH/c1-17(2)8-12-26-23-16-20(28-15-10-18(3)4)6-7-21(23)22-9-11-25(13-14-27)19(5)24(22)26;/h6-7,9,11,16-18,27H,8,10,12-15H2,1-5H3;1H/q+1;/p-1
InChIKeyWQWPESUTDGGMLK-UHFFFAOYSA-M
XLogP1.86
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium-2-yl]ethanol bromide?
The IUPAC name of 2-[1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium-2-yl]ethanol bromide (CID 54767367) is 2-[1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium-2-yl]ethanol bromide.
What is the SMILES notation for 2-[1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium-2-yl]ethanol bromide?
The canonical SMILES for 2-[1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium-2-yl]ethanol bromide is Cc1c2c(cc[n+]1CCO)c1ccc(OCCC(C)C)cc1n2CCC(C)C.[Br-].
What is the InChIKey of 2-[1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium-2-yl]ethanol bromide?
The InChIKey is WQWPESUTDGGMLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H35N2O2.BrH/c1-17(2)8-12-26-23-16-20(28-15-10-18(3)4)6-7-21(23)22-9-11-25(13-14-27)19(5)24(22)26;/h6-7,9,11,16-18,27H,8,10,12-15H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 2-[1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium-2-yl]ethanol bromide?
2-[1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium-2-yl]ethanol bromide has a molecular weight of 463.46 g/mol, XLogP of 1.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-7-(3-methylbutoxy)-9-(3-methylbutyl)pyrido[3,4-b]indol-2-ium-2-yl]ethanol bromide is sourced from PubChem (CID 54767367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).