3-[3-(2-hydroxy-3,3-dimethylbutyl)-2-iminobenzimidazol-1-yl]propyl-dimethylazanium

C18H31N4O+ — CID 3949649

IUPAC3-[3-(2-hydroxy-3,3-dimethylbutyl)-2-iminobenzimidazol-1-yl]propyl-dimethylazanium
SMILES[H]/N=c1\n(CCC[NH+](C)C)c2ccccc2n1CC(O)C(C)(C)C
InChIInChI=1S/C18H30N4O/c1-18(2,3)16(23)13-22-15-10-7-6-9-14(15)21(17(22)19)12-8-11-20(4)5/h6-7,9-10,16,19,23H,8,11-13H2,1-5H3/p+1/b19-17+
InChIKeyWUGGNBAFEIWDAD-HTXNQAPBSA-O
MW319.47 g/mol
LogP0.86
Rot. Bonds6

About 3-[3-(2-hydroxy-3,3-dimethylbutyl)-2-iminobenzimidazol-1-yl]propyl-dimethylazanium

3-[3-(2-hydroxy-3,3-dimethylbutyl)-2-iminobenzimidazol-1-yl]propyl-dimethylazanium (PubChem CID 3949649) has the molecular formula C18H31N4O+ and a molecular weight of 319.47 g/mol. Its IUPAC name is 3-[3-(2-hydroxy-3,3-dimethylbutyl)-2-iminobenzimidazol-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[3-(2-hydroxy-3,3-dimethylbutyl)-2-iminobenzimidazol-1-yl]propyl-dimethylazanium
PubChem CID3949649
Molecular FormulaC18H31N4O+
Molecular Weight319.47 g/mol
Exact Mass319.25
IUPAC Name3-[3-(2-hydroxy-3,3-dimethylbutyl)-2-iminobenzimidazol-1-yl]propyl-dimethylazanium
SMILES[H]/N=c1\n(CCC[NH+](C)C)c2ccccc2n1CC(O)C(C)(C)C
InChIInChI=1S/C18H30N4O/c1-18(2,3)16(23)13-22-15-10-7-6-9-14(15)21(17(22)19)12-8-11-20(4)5/h6-7,9-10,16,19,23H,8,11-13H2,1-5H3/p+1/b19-17+
InChIKeyWUGGNBAFEIWDAD-HTXNQAPBSA-O
XLogP0.86
TPSA58.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(3-benzyl-2-iminobenzimidazol-1-yl)-3,3-dimethylbutan-2-ol
CID 780714
1-(2-imino-3-propylbenzimidazol-1-yl)propan-2-ol
CID 3123773
2-(3-butyl-2-iminobenzimidazol-1-yl)-1-(4-methylphenyl)ethanol
CID 5218920
diethyl-[2-[3-[2-(furan-2-yl)-2-hydroxyethyl]-2-iminobenzimidazol-1-yl]ethyl]azanium chloride
CID 44658221
(2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 28593377
(2R)-1-(3-heptyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 98123592
2-[3-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2-iminobenzimidazol-1-yl]ethyl-diethylazanium chloride
CID 44658914
(2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol
CID 28875289
2-(3-ethyl-2-iminobenzimidazol-1-yl)-1-phenylethanol
CID 3123763
(1R)-1-(3,4-dimethoxyphenyl)-2-(3-hexadecyl-2-iminobenzimidazol-1-yl)ethanol
CID 98130219
1-[3-(4-chlorophenoxy)propyl]-3-(2-methylpropyl)benzimidazol-2-imine
CID 17272669
1-(4-chlorophenyl)-2-(2-imino-3-propylbenzimidazol-1-yl)ethanol;hydrochloride
CID 2868453

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxy-3,3-dimethylbutyl)-2-iminobenzimidazol-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[3-(2-hydroxy-3,3-dimethylbutyl)-2-iminobenzimidazol-1-yl]propyl-dimethylazanium (CID 3949649) is 3-[3-(2-hydroxy-3,3-dimethylbutyl)-2-iminobenzimidazol-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[3-(2-hydroxy-3,3-dimethylbutyl)-2-iminobenzimidazol-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[3-(2-hydroxy-3,3-dimethylbutyl)-2-iminobenzimidazol-1-yl]propyl-dimethylazanium is [H]/N=c1\n(CCC[NH+](C)C)c2ccccc2n1CC(O)C(C)(C)C.
What is the InChIKey of 3-[3-(2-hydroxy-3,3-dimethylbutyl)-2-iminobenzimidazol-1-yl]propyl-dimethylazanium?
The InChIKey is WUGGNBAFEIWDAD-HTXNQAPBSA-O. The full InChI is InChI=1S/C18H30N4O/c1-18(2,3)16(23)13-22-15-10-7-6-9-14(15)21(17(22)19)12-8-11-20(4)5/h6-7,9-10,16,19,23H,8,11-13H2,1-5H3/p+1/b19-17+.
What are the key properties of 3-[3-(2-hydroxy-3,3-dimethylbutyl)-2-iminobenzimidazol-1-yl]propyl-dimethylazanium?
3-[3-(2-hydroxy-3,3-dimethylbutyl)-2-iminobenzimidazol-1-yl]propyl-dimethylazanium has a molecular weight of 319.47 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-hydroxy-3,3-dimethylbutyl)-2-iminobenzimidazol-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 3949649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).