6-but-3-enyl-1-(1-prop-2-enylpiperidin-1-ium-1-yl)tridecan-3-ol

C25H48NO+ — CID 174353762

IUPAC6-but-3-enyl-1-(1-prop-2-enylpiperidin-1-ium-1-yl)tridecan-3-ol
SMILESC=CCCC(CCCCCCC)CCC(O)CC[N+]1(CC=C)CCCCC1
InChIInChI=1S/C25H48NO/c1-4-7-9-10-12-16-24(15-8-5-2)17-18-25(27)19-23-26(20-6-3)21-13-11-14-22-26/h5-6,24-25,27H,2-4,7-23H2,1H3/q+1
InChIKeyLPFAFEUIJYYEGI-UHFFFAOYSA-N
MW378.67 g/mol
LogP6.65
Rot. Bonds17

About 6-but-3-enyl-1-(1-prop-2-enylpiperidin-1-ium-1-yl)tridecan-3-ol

6-but-3-enyl-1-(1-prop-2-enylpiperidin-1-ium-1-yl)tridecan-3-ol (PubChem CID 174353762) has the molecular formula C25H48NO+ and a molecular weight of 378.67 g/mol. Its IUPAC name is 6-but-3-enyl-1-(1-prop-2-enylpiperidin-1-ium-1-yl)tridecan-3-ol.

Molecular Properties

Compound Name6-but-3-enyl-1-(1-prop-2-enylpiperidin-1-ium-1-yl)tridecan-3-ol
PubChem CID174353762
Molecular FormulaC25H48NO+
Molecular Weight378.67 g/mol
Exact Mass378.37
IUPAC Name6-but-3-enyl-1-(1-prop-2-enylpiperidin-1-ium-1-yl)tridecan-3-ol
SMILESC=CCCC(CCCCCCC)CCC(O)CC[N+]1(CC=C)CCCCC1
InChIInChI=1S/C25H48NO/c1-4-7-9-10-12-16-24(15-8-5-2)17-18-25(27)19-23-26(20-6-3)21-13-11-14-22-26/h5-6,24-25,27H,2-4,7-23H2,1H3/q+1
InChIKeyLPFAFEUIJYYEGI-UHFFFAOYSA-N
XLogP6.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.67
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-but-3-enyl-1-(1-prop-2-enylpiperidin-1-ium-1-yl)tridecan-3-ol?
The IUPAC name of 6-but-3-enyl-1-(1-prop-2-enylpiperidin-1-ium-1-yl)tridecan-3-ol (CID 174353762) is 6-but-3-enyl-1-(1-prop-2-enylpiperidin-1-ium-1-yl)tridecan-3-ol.
What is the SMILES notation for 6-but-3-enyl-1-(1-prop-2-enylpiperidin-1-ium-1-yl)tridecan-3-ol?
The canonical SMILES for 6-but-3-enyl-1-(1-prop-2-enylpiperidin-1-ium-1-yl)tridecan-3-ol is C=CCCC(CCCCCCC)CCC(O)CC[N+]1(CC=C)CCCCC1.
What is the InChIKey of 6-but-3-enyl-1-(1-prop-2-enylpiperidin-1-ium-1-yl)tridecan-3-ol?
The InChIKey is LPFAFEUIJYYEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48NO/c1-4-7-9-10-12-16-24(15-8-5-2)17-18-25(27)19-23-26(20-6-3)21-13-11-14-22-26/h5-6,24-25,27H,2-4,7-23H2,1H3/q+1.
What are the key properties of 6-but-3-enyl-1-(1-prop-2-enylpiperidin-1-ium-1-yl)tridecan-3-ol?
6-but-3-enyl-1-(1-prop-2-enylpiperidin-1-ium-1-yl)tridecan-3-ol has a molecular weight of 378.67 g/mol, XLogP of 6.65, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enyl-1-(1-prop-2-enylpiperidin-1-ium-1-yl)tridecan-3-ol is sourced from PubChem (CID 174353762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).