(E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one

C24H47N2O+ — CID 5475226

IUPAC(E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)N1CC[N+](C)(C)CC1
InChIInChI=1S/C24H47N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)25-20-22-26(2,3)23-21-25/h11-12H,4-10,13-23H2,1-3H3/q+1/b12-11+
InChIKeyMRMFXYUQQIAQJY-VAWYXSNFSA-N
MW379.65 g/mol
LogP5.94
Rot. Bonds15

About (E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one

(E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one (PubChem CID 5475226) has the molecular formula C24H47N2O+ and a molecular weight of 379.65 g/mol. Its IUPAC name is (E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one.

Molecular Properties

Compound Name(E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one
PubChem CID5475226
Molecular FormulaC24H47N2O+
Molecular Weight379.65 g/mol
Exact Mass379.37
IUPAC Name(E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)N1CC[N+](C)(C)CC1
InChIInChI=1S/C24H47N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)25-20-22-26(2,3)23-21-25/h11-12H,4-10,13-23H2,1-3H3/q+1/b12-11+
InChIKeyMRMFXYUQQIAQJY-VAWYXSNFSA-N
XLogP5.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.65
LogP ≤ 55.94
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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Related Compounds

(E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one;methyl hydrogen sulfate
CID 5475225
1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one
CID 54491403
1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)icosan-1-one
CID 71524042
(7Z,13Z)-1-pyrrolidin-1-yldocosa-7,13-dien-1-one
CID 91705104
1-pyrrolidin-1-yloctadec-6-en-1-one
CID 574885
1-(4,4-dimethyl-1,4-diazepan-4-ium-1-yl)dodecan-1-one iodide
CID 68603409
(8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one
CID 91705036
(7Z,13Z,16Z)-1-pyrrolidin-1-yldocosa-7,13,16-trien-1-one
CID 91705178
(5Z,9Z,17Z)-1-pyrrolidin-1-ylhexacosa-5,9,17-trien-1-one
CID 91705242
1-pyrrolidin-1-ylhexadec-4-en-1-one
CID 163192567
1-(4-ethyl-4-methylpiperazin-4-ium-1-yl)octan-1-one iodide
CID 24945734
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one?
The IUPAC name of (E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one (CID 5475226) is (E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one.
What is the SMILES notation for (E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one?
The canonical SMILES for (E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one is CCCCCCCC/C=C/CCCCCCCC(=O)N1CC[N+](C)(C)CC1.
What is the InChIKey of (E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one?
The InChIKey is MRMFXYUQQIAQJY-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H47N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(27)25-20-22-26(2,3)23-21-25/h11-12H,4-10,13-23H2,1-3H3/q+1/b12-11+.
What are the key properties of (E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one?
(E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one has a molecular weight of 379.65 g/mol, XLogP of 5.94, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one is sourced from PubChem (CID 5475226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).