6-(3-ethylbenzimidazol-1-ium-1-yl)hexan-1-ol bromide

C15H23BrN2O — CID 89439356

IUPAC6-(3-ethylbenzimidazol-1-ium-1-yl)hexan-1-ol bromide
SMILESCCn1c[n+](CCCCCCO)c2ccccc21.[Br-]
InChIInChI=1S/C15H23N2O.BrH/c1-2-16-13-17(11-7-3-4-8-12-18)15-10-6-5-9-14(15)16;/h5-6,9-10,13,18H,2-4,7-8,11-12H2,1H3;1H/q+1;/p-1
InChIKeyYDHOWTVSGJGEKZ-UHFFFAOYSA-M
MW327.27 g/mol
LogP-0.49
Rot. Bonds7

About 6-(3-ethylbenzimidazol-1-ium-1-yl)hexan-1-ol bromide

6-(3-ethylbenzimidazol-1-ium-1-yl)hexan-1-ol bromide (PubChem CID 89439356) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 6-(3-ethylbenzimidazol-1-ium-1-yl)hexan-1-ol bromide.

Molecular Properties

Compound Name6-(3-ethylbenzimidazol-1-ium-1-yl)hexan-1-ol bromide
PubChem CID89439356
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name6-(3-ethylbenzimidazol-1-ium-1-yl)hexan-1-ol bromide
SMILESCCn1c[n+](CCCCCCO)c2ccccc21.[Br-]
InChIInChI=1S/C15H23N2O.BrH/c1-2-16-13-17(11-7-3-4-8-12-18)15-10-6-5-9-14(15)16;/h5-6,9-10,13,18H,2-4,7-8,11-12H2,1H3;1H/q+1;/p-1
InChIKeyYDHOWTVSGJGEKZ-UHFFFAOYSA-M
XLogP-0.49
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
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

3-(3-ethylbenzimidazol-1-ium-1-yl)propan-1-ol bromide
CID 89440320
3-(3-ethylbenzimidazol-1-ium-1-yl)propyl-trimethylsilane
CID 10450042
1,3-di(undecyl)benzimidazol-3-ium
CID 139045147
1,3-di(nonyl)benzimidazol-3-ium hexafluorophosphate
CID 139045132
2-(3-ethylbenzimidazol-1-ium-1-yl)acetamide
CID 102113083
1-ethyl-3-[[3-[(3-ethylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyl]benzimidazol-3-ium dibromide
CID 139239235
3-ethyl-1-[4-(3-ethyl-5-methylbenzimidazol-1-ium-1-yl)butyl]-5-methylbenzimidazol-1-ium
CID 11222632
1-prop-2-enyl-3-[3-(3-prop-2-enylbenzimidazol-1-ium-1-yl)propyl]benzimidazol-3-ium dibromide
CID 139240998
1-(dodecylsulfanylmethyl)-3-ethylbenzimidazol-1-ium
CID 10000854
1-butyl-3-(3-phenoxypropyl)benzimidazol-3-ium bromide
CID 146109935
1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-1-ium
CID 102220583
1-hexadecyl-3-[6-(3-hexadecylbenzimidazol-3-ium-1-yl)-2-pyridinyl]benzimidazol-1-ium dibromide
CID 25068115

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethylbenzimidazol-1-ium-1-yl)hexan-1-ol bromide?
The IUPAC name of 6-(3-ethylbenzimidazol-1-ium-1-yl)hexan-1-ol bromide (CID 89439356) is 6-(3-ethylbenzimidazol-1-ium-1-yl)hexan-1-ol bromide.
What is the SMILES notation for 6-(3-ethylbenzimidazol-1-ium-1-yl)hexan-1-ol bromide?
The canonical SMILES for 6-(3-ethylbenzimidazol-1-ium-1-yl)hexan-1-ol bromide is CCn1c[n+](CCCCCCO)c2ccccc21.[Br-].
What is the InChIKey of 6-(3-ethylbenzimidazol-1-ium-1-yl)hexan-1-ol bromide?
The InChIKey is YDHOWTVSGJGEKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H23N2O.BrH/c1-2-16-13-17(11-7-3-4-8-12-18)15-10-6-5-9-14(15)16;/h5-6,9-10,13,18H,2-4,7-8,11-12H2,1H3;1H/q+1;/p-1.
What are the key properties of 6-(3-ethylbenzimidazol-1-ium-1-yl)hexan-1-ol bromide?
6-(3-ethylbenzimidazol-1-ium-1-yl)hexan-1-ol bromide has a molecular weight of 327.27 g/mol, XLogP of -0.49, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethylbenzimidazol-1-ium-1-yl)hexan-1-ol bromide is sourced from PubChem (CID 89439356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).