3-(3-ethylbenzimidazol-1-ium-1-yl)propan-1-ol bromide

C12H17BrN2O — CID 89440320

IUPAC3-(3-ethylbenzimidazol-1-ium-1-yl)propan-1-ol bromide
SMILESCCn1c[n+](CCCO)c2ccccc21.[Br-]
InChIInChI=1S/C12H17N2O.BrH/c1-2-13-10-14(8-5-9-15)12-7-4-3-6-11(12)13;/h3-4,6-7,10,15H,2,5,8-9H2,1H3;1H/q+1;/p-1
InChIKeyHNVLXRUHMUIWGK-UHFFFAOYSA-M
MW285.19 g/mol
LogP-1.66
Rot. Bonds4

About 3-(3-ethylbenzimidazol-1-ium-1-yl)propan-1-ol bromide

3-(3-ethylbenzimidazol-1-ium-1-yl)propan-1-ol bromide (PubChem CID 89440320) has the molecular formula C12H17BrN2O and a molecular weight of 285.19 g/mol. Its IUPAC name is 3-(3-ethylbenzimidazol-1-ium-1-yl)propan-1-ol bromide.

Molecular Properties

Compound Name3-(3-ethylbenzimidazol-1-ium-1-yl)propan-1-ol bromide
PubChem CID89440320
Molecular FormulaC12H17BrN2O
Molecular Weight285.19 g/mol
Exact Mass284.05
IUPAC Name3-(3-ethylbenzimidazol-1-ium-1-yl)propan-1-ol bromide
SMILESCCn1c[n+](CCCO)c2ccccc21.[Br-]
InChIInChI=1S/C12H17N2O.BrH/c1-2-13-10-14(8-5-9-15)12-7-4-3-6-11(12)13;/h3-4,6-7,10,15H,2,5,8-9H2,1H3;1H/q+1;/p-1
InChIKeyHNVLXRUHMUIWGK-UHFFFAOYSA-M
XLogP-1.66
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 5-1.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(3-ethylbenzimidazol-1-ium-1-yl)propan-1-ol bromide?
The IUPAC name of 3-(3-ethylbenzimidazol-1-ium-1-yl)propan-1-ol bromide (CID 89440320) is 3-(3-ethylbenzimidazol-1-ium-1-yl)propan-1-ol bromide.
What is the SMILES notation for 3-(3-ethylbenzimidazol-1-ium-1-yl)propan-1-ol bromide?
The canonical SMILES for 3-(3-ethylbenzimidazol-1-ium-1-yl)propan-1-ol bromide is CCn1c[n+](CCCO)c2ccccc21.[Br-].
What is the InChIKey of 3-(3-ethylbenzimidazol-1-ium-1-yl)propan-1-ol bromide?
The InChIKey is HNVLXRUHMUIWGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17N2O.BrH/c1-2-13-10-14(8-5-9-15)12-7-4-3-6-11(12)13;/h3-4,6-7,10,15H,2,5,8-9H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-(3-ethylbenzimidazol-1-ium-1-yl)propan-1-ol bromide?
3-(3-ethylbenzimidazol-1-ium-1-yl)propan-1-ol bromide has a molecular weight of 285.19 g/mol, XLogP of -1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylbenzimidazol-1-ium-1-yl)propan-1-ol bromide is sourced from PubChem (CID 89440320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).