1-(1-methylpiperidin-1-ium-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol

C19H38NO2+ — CID 3092521

IUPAC1-(1-methylpiperidin-1-ium-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol
SMILESCC1CCC(C(C)C)C(OCC(O)C[N+]2(C)CCCCC2)C1
InChIInChI=1S/C19H38NO2/c1-15(2)18-9-8-16(3)12-19(18)22-14-17(21)13-20(4)10-6-5-7-11-20/h15-19,21H,5-14H2,1-4H3/q+1
InChIKeyZFFAWJGVDWLYCL-UHFFFAOYSA-N
MW312.52 g/mol
LogP3.46
Rot. Bonds6

About 1-(1-methylpiperidin-1-ium-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol

1-(1-methylpiperidin-1-ium-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol (PubChem CID 3092521) has the molecular formula C19H38NO2+ and a molecular weight of 312.52 g/mol. Its IUPAC name is 1-(1-methylpiperidin-1-ium-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol.

Molecular Properties

Compound Name1-(1-methylpiperidin-1-ium-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol
PubChem CID3092521
Molecular FormulaC19H38NO2+
Molecular Weight312.52 g/mol
Exact Mass312.29
IUPAC Name1-(1-methylpiperidin-1-ium-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol
SMILESCC1CCC(C(C)C)C(OCC(O)C[N+]2(C)CCCCC2)C1
InChIInChI=1S/C19H38NO2/c1-15(2)18-9-8-16(3)12-19(18)22-14-17(21)13-20(4)10-6-5-7-11-20/h15-19,21H,5-14H2,1-4H3/q+1
InChIKeyZFFAWJGVDWLYCL-UHFFFAOYSA-N
XLogP3.46
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpiperidin-1-ium-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol?
The IUPAC name of 1-(1-methylpiperidin-1-ium-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol (CID 3092521) is 1-(1-methylpiperidin-1-ium-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol.
What is the SMILES notation for 1-(1-methylpiperidin-1-ium-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol?
The canonical SMILES for 1-(1-methylpiperidin-1-ium-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol is CC1CCC(C(C)C)C(OCC(O)C[N+]2(C)CCCCC2)C1.
What is the InChIKey of 1-(1-methylpiperidin-1-ium-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol?
The InChIKey is ZFFAWJGVDWLYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38NO2/c1-15(2)18-9-8-16(3)12-19(18)22-14-17(21)13-20(4)10-6-5-7-11-20/h15-19,21H,5-14H2,1-4H3/q+1.
What are the key properties of 1-(1-methylpiperidin-1-ium-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol?
1-(1-methylpiperidin-1-ium-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol has a molecular weight of 312.52 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperidin-1-ium-1-yl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropan-2-ol is sourced from PubChem (CID 3092521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).