amino(trimethyl)azanium;ethyl sulfate;(Z)-12-hydroxyoctadec-9-enoic acid

C23H50N2O7S — CID 175326238

IUPACamino(trimethyl)azanium;ethyl sulfate;(Z)-12-hydroxyoctadec-9-enoic acid
SMILESCCCCCCC(O)C/C=C\CCCCCCCC(=O)O.CCOS(=O)(=O)[O-].C[N+](C)(C)N
InChIInChI=1S/C18H34O3.C3H11N2.C2H6O4S/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-5(2,3)4;1-2-6-7(3,4)5/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);4H2,1-3H3;2H2,1H3,(H,3,4,5)/q;+1;/p-1/b12-9-;;
InChIKeyMDIKOOOTQAMXAH-AGZDHKJJSA-M
MW498.73 g/mol
LogP4.13
Rot. Bonds17

About amino(trimethyl)azanium;ethyl sulfate;(Z)-12-hydroxyoctadec-9-enoic acid

amino(trimethyl)azanium;ethyl sulfate;(Z)-12-hydroxyoctadec-9-enoic acid (PubChem CID 175326238) has the molecular formula C23H50N2O7S and a molecular weight of 498.73 g/mol. Its IUPAC name is amino(trimethyl)azanium;ethyl sulfate;(Z)-12-hydroxyoctadec-9-enoic acid.

Molecular Properties

Compound Nameamino(trimethyl)azanium;ethyl sulfate;(Z)-12-hydroxyoctadec-9-enoic acid
PubChem CID175326238
Molecular FormulaC23H50N2O7S
Molecular Weight498.73 g/mol
Exact Mass498.33
IUPAC Nameamino(trimethyl)azanium;ethyl sulfate;(Z)-12-hydroxyoctadec-9-enoic acid
SMILESCCCCCCC(O)C/C=C\CCCCCCCC(=O)O.CCOS(=O)(=O)[O-].C[N+](C)(C)N
InChIInChI=1S/C18H34O3.C3H11N2.C2H6O4S/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-5(2,3)4;1-2-6-7(3,4)5/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);4H2,1-3H3;2H2,1H3,(H,3,4,5)/q;+1;/p-1/b12-9-;;
InChIKeyMDIKOOOTQAMXAH-AGZDHKJJSA-M
XLogP4.13
TPSA149.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.73
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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'}

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Related Compounds

CID 131874957
CID 131874957
12-hydroxyicos-14-enoic acid
CID 169277255
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
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
(Z,12R)-12-hydroxyoctadec-9-enoic acid;methyl sulfate;trimethyl-(propanoylamino)azanium
CID 87933894
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
10-hydroxytetracosa-12,15-dienoic acid
CID 169276974
16-hydroxytriaconta-18,21-dienoic acid
CID 169276960

Frequently Asked Questions

What is the IUPAC name of amino(trimethyl)azanium;ethyl sulfate;(Z)-12-hydroxyoctadec-9-enoic acid?
The IUPAC name of amino(trimethyl)azanium;ethyl sulfate;(Z)-12-hydroxyoctadec-9-enoic acid (CID 175326238) is amino(trimethyl)azanium;ethyl sulfate;(Z)-12-hydroxyoctadec-9-enoic acid.
What is the SMILES notation for amino(trimethyl)azanium;ethyl sulfate;(Z)-12-hydroxyoctadec-9-enoic acid?
The canonical SMILES for amino(trimethyl)azanium;ethyl sulfate;(Z)-12-hydroxyoctadec-9-enoic acid is CCCCCCC(O)C/C=C\CCCCCCCC(=O)O.CCOS(=O)(=O)[O-].C[N+](C)(C)N.
What is the InChIKey of amino(trimethyl)azanium;ethyl sulfate;(Z)-12-hydroxyoctadec-9-enoic acid?
The InChIKey is MDIKOOOTQAMXAH-AGZDHKJJSA-M. The full InChI is InChI=1S/C18H34O3.C3H11N2.C2H6O4S/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-5(2,3)4;1-2-6-7(3,4)5/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);4H2,1-3H3;2H2,1H3,(H,3,4,5)/q;+1;/p-1/b12-9-;;.
What are the key properties of amino(trimethyl)azanium;ethyl sulfate;(Z)-12-hydroxyoctadec-9-enoic acid?
amino(trimethyl)azanium;ethyl sulfate;(Z)-12-hydroxyoctadec-9-enoic acid has a molecular weight of 498.73 g/mol, XLogP of 4.13, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino(trimethyl)azanium;ethyl sulfate;(Z)-12-hydroxyoctadec-9-enoic acid is sourced from PubChem (CID 175326238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).