(Z,12R)-12-hydroxyoctadec-9-enoic acid;methyl sulfate;trimethyl-(propanoylamino)azanium

C25H52N2O8S — CID 87933894

IUPAC(Z,12R)-12-hydroxyoctadec-9-enoic acid;methyl sulfate;trimethyl-(propanoylamino)azanium
SMILESCCC(=O)N[N+](C)(C)C.CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.COS(=O)(=O)[O-]
InChIInChI=1S/C18H34O3.C6H14N2O.CH4O4S/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-5-6(9)7-8(2,3)4;1-5-6(2,3)4/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);5H2,1-4H3;1H3,(H,2,3,4)/b12-9-;;/t17-;;/m1../s1
InChIKeyDXRQJMSXEOMRLZ-GKKIQAINSA-N
MW540.76 g/mol
LogP4.31
Rot. Bonds18

About (Z,12R)-12-hydroxyoctadec-9-enoic acid;methyl sulfate;trimethyl-(propanoylamino)azanium

(Z,12R)-12-hydroxyoctadec-9-enoic acid;methyl sulfate;trimethyl-(propanoylamino)azanium (PubChem CID 87933894) has the molecular formula C25H52N2O8S and a molecular weight of 540.76 g/mol. Its IUPAC name is (Z,12R)-12-hydroxyoctadec-9-enoic acid;methyl sulfate;trimethyl-(propanoylamino)azanium.

Molecular Properties

Compound Name(Z,12R)-12-hydroxyoctadec-9-enoic acid;methyl sulfate;trimethyl-(propanoylamino)azanium
PubChem CID87933894
Molecular FormulaC25H52N2O8S
Molecular Weight540.76 g/mol
Exact Mass540.34
IUPAC Name(Z,12R)-12-hydroxyoctadec-9-enoic acid;methyl sulfate;trimethyl-(propanoylamino)azanium
SMILESCCC(=O)N[N+](C)(C)C.CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.COS(=O)(=O)[O-]
InChIInChI=1S/C18H34O3.C6H14N2O.CH4O4S/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-5-6(9)7-8(2,3)4;1-5-6(2,3)4/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);5H2,1-4H3;1H3,(H,2,3,4)/b12-9-;;/t17-;;/m1../s1
InChIKeyDXRQJMSXEOMRLZ-GKKIQAINSA-N
XLogP4.31
TPSA153.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.76
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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

amino(trimethyl)azanium;ethyl sulfate;(Z)-12-hydroxyoctadec-9-enoic acid
CID 175326238
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyicos-14-enoic acid
CID 169277255
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
(Z,12R)-12-hydroxyoctadec-9-enoic acid;silver
CID 174840171
CID 131874957
CID 131874957
CID 175884069
CID 175884069
10-hydroxytricosa-12,15-dienoic acid
CID 169277481
2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium
CID 6437456
15-hydroxynonacosa-17,20-dienoic acid
CID 169277174
17-hydroxytriaconta-19,22-dienoic acid
CID 169277268

Frequently Asked Questions

What is the IUPAC name of (Z,12R)-12-hydroxyoctadec-9-enoic acid;methyl sulfate;trimethyl-(propanoylamino)azanium?
The IUPAC name of (Z,12R)-12-hydroxyoctadec-9-enoic acid;methyl sulfate;trimethyl-(propanoylamino)azanium (CID 87933894) is (Z,12R)-12-hydroxyoctadec-9-enoic acid;methyl sulfate;trimethyl-(propanoylamino)azanium.
What is the SMILES notation for (Z,12R)-12-hydroxyoctadec-9-enoic acid;methyl sulfate;trimethyl-(propanoylamino)azanium?
The canonical SMILES for (Z,12R)-12-hydroxyoctadec-9-enoic acid;methyl sulfate;trimethyl-(propanoylamino)azanium is CCC(=O)N[N+](C)(C)C.CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.COS(=O)(=O)[O-].
What is the InChIKey of (Z,12R)-12-hydroxyoctadec-9-enoic acid;methyl sulfate;trimethyl-(propanoylamino)azanium?
The InChIKey is DXRQJMSXEOMRLZ-GKKIQAINSA-N. The full InChI is InChI=1S/C18H34O3.C6H14N2O.CH4O4S/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-5-6(9)7-8(2,3)4;1-5-6(2,3)4/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);5H2,1-4H3;1H3,(H,2,3,4)/b12-9-;;/t17-;;/m1../s1.
What are the key properties of (Z,12R)-12-hydroxyoctadec-9-enoic acid;methyl sulfate;trimethyl-(propanoylamino)azanium?
(Z,12R)-12-hydroxyoctadec-9-enoic acid;methyl sulfate;trimethyl-(propanoylamino)azanium has a molecular weight of 540.76 g/mol, XLogP of 4.31, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,12R)-12-hydroxyoctadec-9-enoic acid;methyl sulfate;trimethyl-(propanoylamino)azanium is sourced from PubChem (CID 87933894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).