(2S)-1-(4-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol

C21H27N2O2+ — CID 851132

IUPAC(2S)-1-(4-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol
SMILESCCCc1n(C[C@H](O)COc2ccc(C)cc2)c2ccccc2[n+]1C
InChIInChI=1S/C21H27N2O2/c1-4-7-21-22(3)19-8-5-6-9-20(19)23(21)14-17(24)15-25-18-12-10-16(2)11-13-18/h5-6,8-13,17,24H,4,7,14-15H2,1-3H3/q+1/t17-/m0/s1
InChIKeyUBYBOJBCKQMNOW-KRWDZBQOSA-N
MW339.46 g/mol
LogP3.17
Rot. Bonds7

About (2S)-1-(4-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol

(2S)-1-(4-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol (PubChem CID 851132) has the molecular formula C21H27N2O2+ and a molecular weight of 339.46 g/mol. Its IUPAC name is (2S)-1-(4-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol
PubChem CID851132
Molecular FormulaC21H27N2O2+
Molecular Weight339.46 g/mol
Exact Mass339.21
IUPAC Name(2S)-1-(4-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol
SMILESCCCc1n(C[C@H](O)COc2ccc(C)cc2)c2ccccc2[n+]1C
InChIInChI=1S/C21H27N2O2/c1-4-7-21-22(3)19-8-5-6-9-20(19)23(21)14-17(24)15-25-18-12-10-16(2)11-13-18/h5-6,8-13,17,24H,4,7,14-15H2,1-3H3/q+1/t17-/m0/s1
InChIKeyUBYBOJBCKQMNOW-KRWDZBQOSA-N
XLogP3.17
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.17
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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Related Compounds

1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol iodide
CID 2885369
(2S)-1-(4-bromophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 1145516
1-(4-fluorophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
CID 146050933
(2R)-1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-naphthalen-2-yloxypropan-2-ol
CID 991937
1-(3-ethyl-5-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
CID 2885465
(2R)-1-(3-chlorophenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 991941
(2S)-1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 806367
(2R)-1-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)-3-naphthalen-1-yloxypropan-2-ol
CID 991935
1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 3149707
(2R)-1-(2,3-diethylbenzimidazol-1-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 806319
1-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-3-phenoxypropan-2-ol
CID 4982648
1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 2885214

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-(4-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol (CID 851132) is (2S)-1-(4-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(4-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol is CCCc1n(C[C@H](O)COc2ccc(C)cc2)c2ccccc2[n+]1C.
What is the InChIKey of (2S)-1-(4-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol?
The InChIKey is UBYBOJBCKQMNOW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N2O2/c1-4-7-21-22(3)19-8-5-6-9-20(19)23(21)14-17(24)15-25-18-12-10-16(2)11-13-18/h5-6,8-13,17,24H,4,7,14-15H2,1-3H3/q+1/t17-/m0/s1.
What are the key properties of (2S)-1-(4-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol?
(2S)-1-(4-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol has a molecular weight of 339.46 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylphenoxy)-3-(3-methyl-2-propylbenzimidazol-3-ium-1-yl)propan-2-ol is sourced from PubChem (CID 851132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).