1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one

C30H59N2O+ — CID 24944740

IUPAC1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one
SMILESC=CC[N+]1(C)CCN(C(=O)CCCCCCCCCCCCCCCCCCCCC)CC1
InChIInChI=1S/C30H59N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)31-25-28-32(3,27-5-2)29-26-31/h5H,2,4,6-29H2,1,3H3/q+1
InChIKeyORYVBNISULUKER-UHFFFAOYSA-N
MW463.82 g/mol
LogP8.28
Rot. Bonds22

About 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one

1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one (PubChem CID 24944740) has the molecular formula C30H59N2O+ and a molecular weight of 463.82 g/mol. Its IUPAC name is 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one.

Molecular Properties

Compound Name1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one
PubChem CID24944740
Molecular FormulaC30H59N2O+
Molecular Weight463.82 g/mol
Exact Mass463.46
IUPAC Name1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one
SMILESC=CC[N+]1(C)CCN(C(=O)CCCCCCCCCCCCCCCCCCCCC)CC1
InChIInChI=1S/C30H59N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)31-25-28-32(3,27-5-2)29-26-31/h5H,2,4,6-29H2,1,3H3/q+1
InChIKeyORYVBNISULUKER-UHFFFAOYSA-N
XLogP8.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.82
LogP ≤ 58.28
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-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one?
The IUPAC name of 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one (CID 24944740) is 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one.
What is the SMILES notation for 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one?
The canonical SMILES for 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one is C=CC[N+]1(C)CCN(C(=O)CCCCCCCCCCCCCCCCCCCCC)CC1.
What is the InChIKey of 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one?
The InChIKey is ORYVBNISULUKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(33)31-25-28-32(3,27-5-2)29-26-31/h5H,2,4,6-29H2,1,3H3/q+1.
What are the key properties of 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one?
1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one has a molecular weight of 463.82 g/mol, XLogP of 8.28, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)docosan-1-one is sourced from PubChem (CID 24944740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).