(2R)-1-(4-methylcyclohexyl)oxy-3-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol

C14H25N2O2+ — CID 140917660

IUPAC(2R)-1-(4-methylcyclohexyl)oxy-3-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol
SMILESCc1[nH]cc[n+]1C[C@@H](O)COC1CCC(C)CC1
InChIInChI=1S/C14H24N2O2/c1-11-3-5-14(6-4-11)18-10-13(17)9-16-8-7-15-12(16)2/h7-8,11,13-14,17H,3-6,9-10H2,1-2H3/p+1/t11?,13-,14?/m1/s1
InChIKeyDZHPCQCNGUWHGD-HRDQMINSSA-O
MW253.37 g/mol
LogP1.57
Rot. Bonds5

About (2R)-1-(4-methylcyclohexyl)oxy-3-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol

(2R)-1-(4-methylcyclohexyl)oxy-3-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol (PubChem CID 140917660) has the molecular formula C14H25N2O2+ and a molecular weight of 253.37 g/mol. Its IUPAC name is (2R)-1-(4-methylcyclohexyl)oxy-3-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-methylcyclohexyl)oxy-3-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol
PubChem CID140917660
Molecular FormulaC14H25N2O2+
Molecular Weight253.37 g/mol
Exact Mass253.19
IUPAC Name(2R)-1-(4-methylcyclohexyl)oxy-3-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol
SMILESCc1[nH]cc[n+]1C[C@@H](O)COC1CCC(C)CC1
InChIInChI=1S/C14H24N2O2/c1-11-3-5-14(6-4-11)18-10-13(17)9-16-8-7-15-12(16)2/h7-8,11,13-14,17H,3-6,9-10H2,1-2H3/p+1/t11?,13-,14?/m1/s1
InChIKeyDZHPCQCNGUWHGD-HRDQMINSSA-O
XLogP1.57
TPSA49.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R)-1-(4-methylcyclohexyl)oxy-3-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol with MolForge

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Related Compounds

1-(benzylamino)-3-(4-methylcyclohexyl)oxypropan-2-ol
CID 60633001
1-(2,6-dimethylanilino)-3-(4-methylcyclohexyl)oxypropan-2-ol
CID 62332086
1-[(4-methylcyclohexyl)amino]-3-(4-methylcyclohexyl)oxypropan-2-ol
CID 60633137
1-(4-methylcyclohexyl)oxy-3-(2,2,3,3-tetrafluoropropylamino)propan-2-ol
CID 106291617
1-[[2-hydroxy-3-(4-methylcyclohexyl)oxypropyl]amino]-4-methylpentan-2-ol
CID 107152434
3-(4-hydroxycyclohexyl)oxypropane-1,2-diol
CID 21393261
1-(4-methylcyclohexyl)oxy-3-(3,3,3-trifluoropropylamino)propan-2-ol
CID 63226621
2-[[2-hydroxy-3-(4-methylcyclohexyl)oxypropyl]amino]cyclohexan-1-ol
CID 62358746
1-(4-fluoro-3-methylanilino)-3-(4-methylcyclohexyl)oxypropan-2-ol
CID 62811193
1-(4-methylcyclohexyl)oxy-3-[(3-methylcyclopentyl)amino]propan-2-ol
CID 114545713
2,2-difluoro-3-[[2-hydroxy-3-(4-methylcyclohexyl)oxypropyl]amino]propan-1-ol
CID 106176234
1-(4-methylcyclohexyl)oxy-3-(5-methylhexan-2-ylamino)propan-2-ol
CID 60634451

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-methylcyclohexyl)oxy-3-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol?
The IUPAC name of (2R)-1-(4-methylcyclohexyl)oxy-3-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol (CID 140917660) is (2R)-1-(4-methylcyclohexyl)oxy-3-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-(4-methylcyclohexyl)oxy-3-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol?
The canonical SMILES for (2R)-1-(4-methylcyclohexyl)oxy-3-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol is Cc1[nH]cc[n+]1C[C@@H](O)COC1CCC(C)CC1.
What is the InChIKey of (2R)-1-(4-methylcyclohexyl)oxy-3-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol?
The InChIKey is DZHPCQCNGUWHGD-HRDQMINSSA-O. The full InChI is InChI=1S/C14H24N2O2/c1-11-3-5-14(6-4-11)18-10-13(17)9-16-8-7-15-12(16)2/h7-8,11,13-14,17H,3-6,9-10H2,1-2H3/p+1/t11?,13-,14?/m1/s1.
What are the key properties of (2R)-1-(4-methylcyclohexyl)oxy-3-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol?
(2R)-1-(4-methylcyclohexyl)oxy-3-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol has a molecular weight of 253.37 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-methylcyclohexyl)oxy-3-(2-methyl-1H-imidazol-3-ium-3-yl)propan-2-ol is sourced from PubChem (CID 140917660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).