2-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide

C16H19BrN2O2 — CID 11175558

IUPAC2-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide
SMILESCOc1ccc2c3cc[n+](CCO)c(C)c3n(C)c2c1.[Br-]
InChIInChI=1S/C16H19N2O2.BrH/c1-11-16-14(6-7-18(11)8-9-19)13-5-4-12(20-3)10-15(13)17(16)2;/h4-7,10,19H,8-9H2,1-3H3;1H/q+1;/p-1
InChIKeyMOWMUIHCHMFZEF-UHFFFAOYSA-M
MW351.24 g/mol
LogP-1.07
Rot. Bonds3

About 2-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide

2-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide (PubChem CID 11175558) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide.

Molecular Properties

Compound Name2-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide
PubChem CID11175558
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name2-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide
SMILESCOc1ccc2c3cc[n+](CCO)c(C)c3n(C)c2c1.[Br-]
InChIInChI=1S/C16H19N2O2.BrH/c1-11-16-14(6-7-18(11)8-9-19)13-5-4-12(20-3)10-15(13)17(16)2;/h4-7,10,19H,8-9H2,1-3H3;1H/q+1;/p-1
InChIKeyMOWMUIHCHMFZEF-UHFFFAOYSA-M
XLogP-1.07
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 5-1.07
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-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide?
The IUPAC name of 2-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide (CID 11175558) is 2-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide.
What is the SMILES notation for 2-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide?
The canonical SMILES for 2-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide is COc1ccc2c3cc[n+](CCO)c(C)c3n(C)c2c1.[Br-].
What is the InChIKey of 2-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide?
The InChIKey is MOWMUIHCHMFZEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19N2O2.BrH/c1-11-16-14(6-7-18(11)8-9-19)13-5-4-12(20-3)10-15(13)17(16)2;/h4-7,10,19H,8-9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide?
2-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide has a molecular weight of 351.24 g/mol, XLogP of -1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-1,9-dimethylpyrido[3,4-b]indol-2-ium-2-yl)ethanol bromide is sourced from PubChem (CID 11175558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).