dimethyl-octadecyl-[4-(prop-2-enoylamino)phenyl]azanium chloride

C29H51ClN2O — CID 161019240

IUPACdimethyl-octadecyl-[4-(prop-2-enoylamino)phenyl]azanium chloride
SMILESC=CC(=O)Nc1ccc([N+](C)(C)CCCCCCCCCCCCCCCCCC)cc1.[Cl-]
InChIInChI=1S/C29H50N2O.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-31(3,4)28-24-22-27(23-25-28)30-29(32)6-2;/h6,22-25H,2,5,7-21,26H2,1,3-4H3;1H
InChIKeyTYDISBIUHJASHL-UHFFFAOYSA-N
MW479.19 g/mol
LogP5.64
Rot. Bonds20

About dimethyl-octadecyl-[4-(prop-2-enoylamino)phenyl]azanium chloride

dimethyl-octadecyl-[4-(prop-2-enoylamino)phenyl]azanium chloride (PubChem CID 161019240) has the molecular formula C29H51ClN2O and a molecular weight of 479.19 g/mol. Its IUPAC name is dimethyl-octadecyl-[4-(prop-2-enoylamino)phenyl]azanium chloride.

Molecular Properties

Compound Namedimethyl-octadecyl-[4-(prop-2-enoylamino)phenyl]azanium chloride
PubChem CID161019240
Molecular FormulaC29H51ClN2O
Molecular Weight479.19 g/mol
Exact Mass478.37
IUPAC Namedimethyl-octadecyl-[4-(prop-2-enoylamino)phenyl]azanium chloride
SMILESC=CC(=O)Nc1ccc([N+](C)(C)CCCCCCCCCCCCCCCCCC)cc1.[Cl-]
InChIInChI=1S/C29H50N2O.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-31(3,4)28-24-22-27(23-25-28)30-29(32)6-2;/h6,22-25H,2,5,7-21,26H2,1,3-4H3;1H
InChIKeyTYDISBIUHJASHL-UHFFFAOYSA-N
XLogP5.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.19
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

N-[4-[2-(dioctylamino)-2-oxoethyl]phenyl]prop-2-enamide
CID 166427310
hexyl-dimethyl-(4-methylphenyl)azanium chloride
CID 20509090
dimethyl-pentadecyl-phenylazanium chloride
CID 70606741
dimethyl-octyl-phenylazanium
CID 54404840
N-[2-(4-dodecylanilino)-2-oxoethylidene]-4-[4-(prop-2-enoylamino)phenyl]butanamide
CID 140841449
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
dodecyl-dimethyl-phenylazanium hydroxide
CID 70585680
methyl 2-[4-(prop-2-enoylamino)phenyl]acetate
CID 14209754
N-[4-[ethylsulfonyl(methyl)amino]phenyl]prop-2-enamide
CID 139018728
N-(4-dodecylphenyl)-6-[4-[4-(prop-2-enoylamino)phenyl]butanoylamino]hexanamide
CID 67517696
N-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]prop-2-enamide
CID 135214857
N-(2-tridecylphenyl)prop-2-enamide
CID 175316873

Frequently Asked Questions

What is the IUPAC name of dimethyl-octadecyl-[4-(prop-2-enoylamino)phenyl]azanium chloride?
The IUPAC name of dimethyl-octadecyl-[4-(prop-2-enoylamino)phenyl]azanium chloride (CID 161019240) is dimethyl-octadecyl-[4-(prop-2-enoylamino)phenyl]azanium chloride.
What is the SMILES notation for dimethyl-octadecyl-[4-(prop-2-enoylamino)phenyl]azanium chloride?
The canonical SMILES for dimethyl-octadecyl-[4-(prop-2-enoylamino)phenyl]azanium chloride is C=CC(=O)Nc1ccc([N+](C)(C)CCCCCCCCCCCCCCCCCC)cc1.[Cl-].
What is the InChIKey of dimethyl-octadecyl-[4-(prop-2-enoylamino)phenyl]azanium chloride?
The InChIKey is TYDISBIUHJASHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N2O.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-31(3,4)28-24-22-27(23-25-28)30-29(32)6-2;/h6,22-25H,2,5,7-21,26H2,1,3-4H3;1H.
What are the key properties of dimethyl-octadecyl-[4-(prop-2-enoylamino)phenyl]azanium chloride?
dimethyl-octadecyl-[4-(prop-2-enoylamino)phenyl]azanium chloride has a molecular weight of 479.19 g/mol, XLogP of 5.64, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-octadecyl-[4-(prop-2-enoylamino)phenyl]azanium chloride is sourced from PubChem (CID 161019240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).