ethenyl-dimethyl-(19-phenylnonadecyl)azanium chloride

C29H52ClN — CID 70567978

IUPACethenyl-dimethyl-(19-phenylnonadecyl)azanium chloride
SMILESC=C[N+](C)(C)CCCCCCCCCCCCCCCCCCCc1ccccc1.[Cl-]
InChIInChI=1S/C29H52N.ClH/c1-4-30(2,3)28-24-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-21-25-29-26-22-20-23-27-29;/h4,20,22-23,26-27H,1,5-19,21,24-25,28H2,2-3H3;1H/q+1;/p-1
InChIKeyLRXHHGZMIRZWDD-UHFFFAOYSA-M
MW450.20 g/mol
LogP6.08
Rot. Bonds21

About ethenyl-dimethyl-(19-phenylnonadecyl)azanium chloride

ethenyl-dimethyl-(19-phenylnonadecyl)azanium chloride (PubChem CID 70567978) has the molecular formula C29H52ClN and a molecular weight of 450.20 g/mol. Its IUPAC name is ethenyl-dimethyl-(19-phenylnonadecyl)azanium chloride.

Molecular Properties

Compound Nameethenyl-dimethyl-(19-phenylnonadecyl)azanium chloride
PubChem CID70567978
Molecular FormulaC29H52ClN
Molecular Weight450.20 g/mol
Exact Mass449.38
IUPAC Nameethenyl-dimethyl-(19-phenylnonadecyl)azanium chloride
SMILESC=C[N+](C)(C)CCCCCCCCCCCCCCCCCCCc1ccccc1.[Cl-]
InChIInChI=1S/C29H52N.ClH/c1-4-30(2,3)28-24-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-21-25-29-26-22-20-23-27-29;/h4,20,22-23,26-27H,1,5-19,21,24-25,28H2,2-3H3;1H/q+1;/p-1
InChIKeyLRXHHGZMIRZWDD-UHFFFAOYSA-M
XLogP6.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.20
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-6-phenylhexan-1-amine oxide
CID 18702344
dimethyl-octadecyl-(19-phenylnonadecyl)azanium chloride
CID 53421503
ethyl-dimethyl-(4-phenylbutyl)azanium
CID 12951677
hept-6-enylbenzene
CID 15608161
4-phenylbutylbenzene
CID 141301927
ethenylsilane;heptylbenzene
CID 174982410
dodecylbenzene;sulfane
CID 20560423
1-ethenyl-4-(5-phenylpentyl)benzene
CID 151483185
hexadecyl-dimethyl-(3-phenylpropyl)azanium
CID 71351064
hafnium;4-phenylbutylbenzene
CID 175889972
methane;4-phenylbutylbenzene
CID 173386802
dodecyl-methyl-(2-phenylethyl)-prop-2-enylazanium
CID 174758443

Frequently Asked Questions

What is the IUPAC name of ethenyl-dimethyl-(19-phenylnonadecyl)azanium chloride?
The IUPAC name of ethenyl-dimethyl-(19-phenylnonadecyl)azanium chloride (CID 70567978) is ethenyl-dimethyl-(19-phenylnonadecyl)azanium chloride.
What is the SMILES notation for ethenyl-dimethyl-(19-phenylnonadecyl)azanium chloride?
The canonical SMILES for ethenyl-dimethyl-(19-phenylnonadecyl)azanium chloride is C=C[N+](C)(C)CCCCCCCCCCCCCCCCCCCc1ccccc1.[Cl-].
What is the InChIKey of ethenyl-dimethyl-(19-phenylnonadecyl)azanium chloride?
The InChIKey is LRXHHGZMIRZWDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H52N.ClH/c1-4-30(2,3)28-24-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-21-25-29-26-22-20-23-27-29;/h4,20,22-23,26-27H,1,5-19,21,24-25,28H2,2-3H3;1H/q+1;/p-1.
What are the key properties of ethenyl-dimethyl-(19-phenylnonadecyl)azanium chloride?
ethenyl-dimethyl-(19-phenylnonadecyl)azanium chloride has a molecular weight of 450.20 g/mol, XLogP of 6.08, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl-dimethyl-(19-phenylnonadecyl)azanium chloride is sourced from PubChem (CID 70567978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).