(E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one;methyl hydrogen sulfate

C25H51N2O5S+ — CID 5475225

IUPAC(E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one;methyl hydrogen sulfate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)N1CC[N+](C)(C)CC1.COS(=O)(=O)O
InChIInChI=1S/C24H47N2O.CH4O4S/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;1-5-6(2,3)4/h11-12H,4-10,13-23H2,1-3H3;1H3,(H,2,3,4)/q+1;/b12-11+;
InChIKeyMRXWKWHGERLVEO-CALJPSDSSA-N
MW491.76 g/mol
LogP5.38
Rot. Bonds16

About (E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one;methyl hydrogen sulfate

(E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one;methyl hydrogen sulfate (PubChem CID 5475225) has the molecular formula C25H51N2O5S+ and a molecular weight of 491.76 g/mol. Its IUPAC name is (E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one;methyl hydrogen sulfate.

Molecular Properties

Compound Name(E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one;methyl hydrogen sulfate
PubChem CID5475225
Molecular FormulaC25H51N2O5S+
Molecular Weight491.76 g/mol
Exact Mass491.35
IUPAC Name(E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one;methyl hydrogen sulfate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)N1CC[N+](C)(C)CC1.COS(=O)(=O)O
InChIInChI=1S/C24H47N2O.CH4O4S/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;1-5-6(2,3)4/h11-12H,4-10,13-23H2,1-3H3;1H3,(H,2,3,4)/q+1;/b12-11+;
InChIKeyMRXWKWHGERLVEO-CALJPSDSSA-N
XLogP5.38
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.76
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one
CID 5475226
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
methyl hydrogen sulfate;(E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]octadec-9-enamide
CID 5475250
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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one;methyl hydrogen sulfate?
The IUPAC name of (E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one;methyl hydrogen sulfate (CID 5475225) is (E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one;methyl hydrogen sulfate.
What is the SMILES notation for (E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one;methyl hydrogen sulfate?
The canonical SMILES for (E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one;methyl hydrogen sulfate is CCCCCCCC/C=C/CCCCCCCC(=O)N1CC[N+](C)(C)CC1.COS(=O)(=O)O.
What is the InChIKey of (E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one;methyl hydrogen sulfate?
The InChIKey is MRXWKWHGERLVEO-CALJPSDSSA-N. The full InChI is InChI=1S/C24H47N2O.CH4O4S/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;1-5-6(2,3)4/h11-12H,4-10,13-23H2,1-3H3;1H3,(H,2,3,4)/q+1;/b12-11+;.
What are the key properties of (E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one;methyl hydrogen sulfate?
(E)-1-(4,4-dimethylpiperazin-4-ium-1-yl)octadec-9-en-1-one;methyl hydrogen sulfate has a molecular weight of 491.76 g/mol, XLogP of 5.38, 16 rotatable bonds, 1 hydrogen bond donors, and 4 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;methyl hydrogen sulfate is sourced from PubChem (CID 5475225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).