2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]ethyl-trimethylazanium chloride

C19H35Br2ClN2O — CID 46911005

IUPAC2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]ethyl-trimethylazanium chloride
SMILESC[N+](C)(C)CCNC(=O)/C=C/CCCCCCCCCC=C(Br)Br.[Cl-]
InChIInChI=1S/C19H34Br2N2O.ClH/c1-23(2,3)17-16-22-19(24)15-13-11-9-7-5-4-6-8-10-12-14-18(20)21;/h13-15H,4-12,16-17H2,1-3H3;1H/b15-13+;
InChIKeyWOLYRWLYKIFPBO-GVYCEHEKSA-N
MW502.76 g/mol
LogP2.51
Rot. Bonds14

About 2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]ethyl-trimethylazanium chloride

2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]ethyl-trimethylazanium chloride (PubChem CID 46911005) has the molecular formula C19H35Br2ClN2O and a molecular weight of 502.76 g/mol. Its IUPAC name is 2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]ethyl-trimethylazanium chloride.

Molecular Properties

Compound Name2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]ethyl-trimethylazanium chloride
PubChem CID46911005
Molecular FormulaC19H35Br2ClN2O
Molecular Weight502.76 g/mol
Exact Mass500.08
IUPAC Name2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]ethyl-trimethylazanium chloride
SMILESC[N+](C)(C)CCNC(=O)/C=C/CCCCCCCCCC=C(Br)Br.[Cl-]
InChIInChI=1S/C19H34Br2N2O.ClH/c1-23(2,3)17-16-22-19(24)15-13-11-9-7-5-4-6-8-10-12-14-18(20)21;/h13-15H,4-12,16-17H2,1-3H3;1H/b15-13+;
InChIKeyWOLYRWLYKIFPBO-GVYCEHEKSA-N
XLogP2.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.76
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[2-[[(E)-4-oxo-4-[2-(trimethylazaniumyl)ethylamino]but-2-enoyl]amino]ethyl]azanium
CID 6434679
trimethyl-[2-[[(E)-4-oxo-4-[2-(trimethylazaniumyl)ethylamino]but-2-enoyl]amino]ethyl]azanium diiodide
CID 6434678
N-[2-(icos-2-enoylamino)ethyl]icos-2-enamide
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(E)-N-butyldec-2-enamide
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N-(2-sulfanylethyl)dec-2-enamide
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[[(E)-hept-2-enoyl]amino]methyl-trimethylazanium
CID 101274924
2-[[(E)-hexadec-2-enoyl]amino]acetic acid
CID 139292150
2-(dodec-2-enoylamino)acetic acid
CID 75296754
(E)-N-[3-[methyl-[3-[[(E)-oct-2-enoyl]amino]propyl]amino]propyl]oct-2-enamide
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N-[2-(diethylamino)ethyl]dec-2-enamide
CID 123705769
3-[[(E)-oct-2-enoyl]amino]propanoic acid
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CID 102117807

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]ethyl-trimethylazanium chloride?
The IUPAC name of 2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]ethyl-trimethylazanium chloride (CID 46911005) is 2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]ethyl-trimethylazanium chloride.
What is the SMILES notation for 2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]ethyl-trimethylazanium chloride?
The canonical SMILES for 2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]ethyl-trimethylazanium chloride is C[N+](C)(C)CCNC(=O)/C=C/CCCCCCCCCC=C(Br)Br.[Cl-].
What is the InChIKey of 2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]ethyl-trimethylazanium chloride?
The InChIKey is WOLYRWLYKIFPBO-GVYCEHEKSA-N. The full InChI is InChI=1S/C19H34Br2N2O.ClH/c1-23(2,3)17-16-22-19(24)15-13-11-9-7-5-4-6-8-10-12-14-18(20)21;/h13-15H,4-12,16-17H2,1-3H3;1H/b15-13+;.
What are the key properties of 2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]ethyl-trimethylazanium chloride?
2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]ethyl-trimethylazanium chloride has a molecular weight of 502.76 g/mol, XLogP of 2.51, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]ethyl-trimethylazanium chloride is sourced from PubChem (CID 46911005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).