1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one

C25H49N2O+ — CID 24944584

IUPAC1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one
SMILESC=CC[N+]1(CC)CCN(C(=O)CCCCCCCCCCCCCCC)CC1
InChIInChI=1S/C25H49N2O/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)26-20-23-27(6-3,22-5-2)24-21-26/h5H,2,4,6-24H2,1,3H3/q+1
InChIKeyLKANHBVEUHYHFG-UHFFFAOYSA-N
MW393.68 g/mol
LogP6.33
Rot. Bonds17

About 1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one

1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one (PubChem CID 24944584) has the molecular formula C25H49N2O+ and a molecular weight of 393.68 g/mol. Its IUPAC name is 1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one.

Molecular Properties

Compound Name1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one
PubChem CID24944584
Molecular FormulaC25H49N2O+
Molecular Weight393.68 g/mol
Exact Mass393.38
IUPAC Name1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one
SMILESC=CC[N+]1(CC)CCN(C(=O)CCCCCCCCCCCCCCC)CC1
InChIInChI=1S/C25H49N2O/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)26-20-23-27(6-3,22-5-2)24-21-26/h5H,2,4,6-24H2,1,3H3/q+1
InChIKeyLKANHBVEUHYHFG-UHFFFAOYSA-N
XLogP6.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.68
LogP ≤ 56.33
H-Bond Donors ≤ 50
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 1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one?
The IUPAC name of 1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one (CID 24944584) is 1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one.
What is the SMILES notation for 1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one?
The canonical SMILES for 1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one is C=CC[N+]1(CC)CCN(C(=O)CCCCCCCCCCCCCCC)CC1.
What is the InChIKey of 1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one?
The InChIKey is LKANHBVEUHYHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49N2O/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)26-20-23-27(6-3,22-5-2)24-21-26/h5H,2,4,6-24H2,1,3H3/q+1.
What are the key properties of 1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one?
1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one has a molecular weight of 393.68 g/mol, XLogP of 6.33, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-4-prop-2-enylpiperazin-4-ium-1-yl)hexadecan-1-one is sourced from PubChem (CID 24944584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).