1-(1-ethenyl-1-methylpiperidin-1-ium-2-yl)-5-(1-methyl-1-propan-2-ylpiperidin-1-ium-2-yl)pentan-3-ol

C22H44N2O+2 — CID 171628668

IUPAC1-(1-ethenyl-1-methylpiperidin-1-ium-2-yl)-5-(1-methyl-1-propan-2-ylpiperidin-1-ium-2-yl)pentan-3-ol
SMILESC=C[N+]1(C)CCCCC1CCC(O)CCC1CCCC[N+]1(C)C(C)C
InChIInChI=1S/C22H44N2O/c1-6-23(4)17-9-7-11-20(23)13-15-22(25)16-14-21-12-8-10-18-24(21,5)19(2)3/h6,19-22,25H,1,7-18H2,2-5H3/q+2
InChIKeyAQHHPGGCRQJCNY-UHFFFAOYSA-N
MW352.61 g/mol
LogP4.46
Rot. Bonds8

About 1-(1-ethenyl-1-methylpiperidin-1-ium-2-yl)-5-(1-methyl-1-propan-2-ylpiperidin-1-ium-2-yl)pentan-3-ol

1-(1-ethenyl-1-methylpiperidin-1-ium-2-yl)-5-(1-methyl-1-propan-2-ylpiperidin-1-ium-2-yl)pentan-3-ol (PubChem CID 171628668) has the molecular formula C22H44N2O+2 and a molecular weight of 352.61 g/mol. Its IUPAC name is 1-(1-ethenyl-1-methylpiperidin-1-ium-2-yl)-5-(1-methyl-1-propan-2-ylpiperidin-1-ium-2-yl)pentan-3-ol.

Molecular Properties

Compound Name1-(1-ethenyl-1-methylpiperidin-1-ium-2-yl)-5-(1-methyl-1-propan-2-ylpiperidin-1-ium-2-yl)pentan-3-ol
PubChem CID171628668
Molecular FormulaC22H44N2O+2
Molecular Weight352.61 g/mol
Exact Mass352.34
IUPAC Name1-(1-ethenyl-1-methylpiperidin-1-ium-2-yl)-5-(1-methyl-1-propan-2-ylpiperidin-1-ium-2-yl)pentan-3-ol
SMILESC=C[N+]1(C)CCCCC1CCC(O)CCC1CCCC[N+]1(C)C(C)C
InChIInChI=1S/C22H44N2O/c1-6-23(4)17-9-7-11-20(23)13-15-22(25)16-14-21-12-8-10-18-24(21,5)19(2)3/h6,19-22,25H,1,7-18H2,2-5H3/q+2
InChIKeyAQHHPGGCRQJCNY-UHFFFAOYSA-N
XLogP4.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.61
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-ethenyl-1-methylpiperidin-1-ium-2-yl)-5-(1-methyl-1-propan-2-ylpiperidin-1-ium-2-yl)pentan-3-ol?
The IUPAC name of 1-(1-ethenyl-1-methylpiperidin-1-ium-2-yl)-5-(1-methyl-1-propan-2-ylpiperidin-1-ium-2-yl)pentan-3-ol (CID 171628668) is 1-(1-ethenyl-1-methylpiperidin-1-ium-2-yl)-5-(1-methyl-1-propan-2-ylpiperidin-1-ium-2-yl)pentan-3-ol.
What is the SMILES notation for 1-(1-ethenyl-1-methylpiperidin-1-ium-2-yl)-5-(1-methyl-1-propan-2-ylpiperidin-1-ium-2-yl)pentan-3-ol?
The canonical SMILES for 1-(1-ethenyl-1-methylpiperidin-1-ium-2-yl)-5-(1-methyl-1-propan-2-ylpiperidin-1-ium-2-yl)pentan-3-ol is C=C[N+]1(C)CCCCC1CCC(O)CCC1CCCC[N+]1(C)C(C)C.
What is the InChIKey of 1-(1-ethenyl-1-methylpiperidin-1-ium-2-yl)-5-(1-methyl-1-propan-2-ylpiperidin-1-ium-2-yl)pentan-3-ol?
The InChIKey is AQHHPGGCRQJCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O/c1-6-23(4)17-9-7-11-20(23)13-15-22(25)16-14-21-12-8-10-18-24(21,5)19(2)3/h6,19-22,25H,1,7-18H2,2-5H3/q+2.
What are the key properties of 1-(1-ethenyl-1-methylpiperidin-1-ium-2-yl)-5-(1-methyl-1-propan-2-ylpiperidin-1-ium-2-yl)pentan-3-ol?
1-(1-ethenyl-1-methylpiperidin-1-ium-2-yl)-5-(1-methyl-1-propan-2-ylpiperidin-1-ium-2-yl)pentan-3-ol has a molecular weight of 352.61 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethenyl-1-methylpiperidin-1-ium-2-yl)-5-(1-methyl-1-propan-2-ylpiperidin-1-ium-2-yl)pentan-3-ol is sourced from PubChem (CID 171628668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).