[(Z)-docos-13-enoyl]-dimethyl-prop-2-enylazanium chloride

C27H52ClNO — CID 174902926

IUPAC[(Z)-docos-13-enoyl]-dimethyl-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(C)C(=O)CCCCCCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C27H52NO.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(29)28(3,4)26-6-2;/h6,13-14H,2,5,7-12,15-26H2,1,3-4H3;1H/q+1;/p-1/b14-13-;
InChIKeyXHNQLGBAVFXNEK-HPWRNOGASA-M
MW442.17 g/mol
LogP5.38
Rot. Bonds21

About [(Z)-docos-13-enoyl]-dimethyl-prop-2-enylazanium chloride

[(Z)-docos-13-enoyl]-dimethyl-prop-2-enylazanium chloride (PubChem CID 174902926) has the molecular formula C27H52ClNO and a molecular weight of 442.17 g/mol. Its IUPAC name is [(Z)-docos-13-enoyl]-dimethyl-prop-2-enylazanium chloride.

Molecular Properties

Compound Name[(Z)-docos-13-enoyl]-dimethyl-prop-2-enylazanium chloride
PubChem CID174902926
Molecular FormulaC27H52ClNO
Molecular Weight442.17 g/mol
Exact Mass441.37
IUPAC Name[(Z)-docos-13-enoyl]-dimethyl-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(C)C(=O)CCCCCCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C27H52NO.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(29)28(3,4)26-6-2;/h6,13-14H,2,5,7-12,15-26H2,1,3-4H3;1H/q+1;/p-1/b14-13-;
InChIKeyXHNQLGBAVFXNEK-HPWRNOGASA-M
XLogP5.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.17
LogP ≤ 55.38
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

dihydroxy-methyl-octadec-9-enoylazanium chloride
CID 173430106
dimethyl-[(Z)-octadec-9-enoyl]-[(Z)-2-oxononadec-10-enyl]azanium;propane;chloride
CID 170160595
trimethyl(octadec-9-enoyl)azanium hydroxide
CID 173182408
1-hydroxyethyl-dimethyl-[(Z)-octadec-9-enoyl]azanium chloride
CID 174537940
tris(trimethyl-[(Z)-octadec-9-enoyl]azanium);phosphate
CID 174779295
ethyl-dimethyl-tetradecanoylazanium chloride
CID 142704587
henicos-2-enyl-dimethyl-prop-2-enylazanium
CID 141448717
dibutyl-di(octadec-9-enoyl)azanium bromide
CID 173436023
tetracosa-20,23-dien-10-one
CID 123873281
formaldehyde;octadec-9-enoic acid
CID 159210703
tris((Z)-icos-9-enoic acid);yttrium
CID 155704235
(E)-triacont-15-ene-8,23-dione
CID 11849500

Frequently Asked Questions

What is the IUPAC name of [(Z)-docos-13-enoyl]-dimethyl-prop-2-enylazanium chloride?
The IUPAC name of [(Z)-docos-13-enoyl]-dimethyl-prop-2-enylazanium chloride (CID 174902926) is [(Z)-docos-13-enoyl]-dimethyl-prop-2-enylazanium chloride.
What is the SMILES notation for [(Z)-docos-13-enoyl]-dimethyl-prop-2-enylazanium chloride?
The canonical SMILES for [(Z)-docos-13-enoyl]-dimethyl-prop-2-enylazanium chloride is C=CC[N+](C)(C)C(=O)CCCCCCCCCCC/C=C\CCCCCCCC.[Cl-].
What is the InChIKey of [(Z)-docos-13-enoyl]-dimethyl-prop-2-enylazanium chloride?
The InChIKey is XHNQLGBAVFXNEK-HPWRNOGASA-M. The full InChI is InChI=1S/C27H52NO.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(29)28(3,4)26-6-2;/h6,13-14H,2,5,7-12,15-26H2,1,3-4H3;1H/q+1;/p-1/b14-13-;.
What are the key properties of [(Z)-docos-13-enoyl]-dimethyl-prop-2-enylazanium chloride?
[(Z)-docos-13-enoyl]-dimethyl-prop-2-enylazanium chloride has a molecular weight of 442.17 g/mol, XLogP of 5.38, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-docos-13-enoyl]-dimethyl-prop-2-enylazanium chloride is sourced from PubChem (CID 174902926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).