(2-ethenylphenyl)methyl-dimethyl-octadecylazanium chloride

C29H52ClN — CID 18541931

IUPAC(2-ethenylphenyl)methyl-dimethyl-octadecylazanium chloride
SMILESC=Cc1ccccc1C[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C29H52N.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-30(3,4)27-29-25-22-21-24-28(29)6-2;/h6,21-22,24-25H,2,5,7-20,23,26-27H2,1,3-4H3;1H/q+1;/p-1
InChIKeyBVQZTRXBFLWPPO-UHFFFAOYSA-M
MW450.20 g/mol
LogP6.17
Rot. Bonds20

About (2-ethenylphenyl)methyl-dimethyl-octadecylazanium chloride

(2-ethenylphenyl)methyl-dimethyl-octadecylazanium chloride (PubChem CID 18541931) has the molecular formula C29H52ClN and a molecular weight of 450.20 g/mol. Its IUPAC name is (2-ethenylphenyl)methyl-dimethyl-octadecylazanium chloride.

Molecular Properties

Compound Name(2-ethenylphenyl)methyl-dimethyl-octadecylazanium chloride
PubChem CID18541931
Molecular FormulaC29H52ClN
Molecular Weight450.20 g/mol
Exact Mass449.38
IUPAC Name(2-ethenylphenyl)methyl-dimethyl-octadecylazanium chloride
SMILESC=Cc1ccccc1C[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C29H52N.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-30(3,4)27-29-25-22-21-24-28(29)6-2;/h6,21-22,24-25H,2,5,7-20,23,26-27H2,1,3-4H3;1H/q+1;/p-1
InChIKeyBVQZTRXBFLWPPO-UHFFFAOYSA-M
XLogP6.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.20
LogP ≤ 56.17
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'}

Analyze (2-ethenylphenyl)methyl-dimethyl-octadecylazanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-ethenylphenyl)methyl-trihexylazanium
CID 19774000
decyl-[[2-(hydroxymethyl)phenyl]methyl]-dimethylazanium chloride
CID 141352392
1-ethenyl-2-pentylbenzene
CID 22171756
dodecyl-dimethyl-(naphthalen-1-ylmethyl)azanium hydroxide
CID 88833984
hexadecyl-[[2-(1-hydroxyethyl)phenyl]methyl]-dimethylazanium
CID 122611057
benzyl-heptyl-dimethylazanium chloride
CID 23274918
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
CID 159396332
bis(benzyl-dimethyl-tetradecylazanium);dichloride;hydrate
CID 158851998
benzyl-dimethyl-octylazanium
CID 13741
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
1-(dodecylsulfanylmethyl)-2-ethenylbenzene
CID 70484511
N-[(2-ethenylphenyl)methyl]dodecan-1-amine
CID 19833787

Frequently Asked Questions

What is the IUPAC name of (2-ethenylphenyl)methyl-dimethyl-octadecylazanium chloride?
The IUPAC name of (2-ethenylphenyl)methyl-dimethyl-octadecylazanium chloride (CID 18541931) is (2-ethenylphenyl)methyl-dimethyl-octadecylazanium chloride.
What is the SMILES notation for (2-ethenylphenyl)methyl-dimethyl-octadecylazanium chloride?
The canonical SMILES for (2-ethenylphenyl)methyl-dimethyl-octadecylazanium chloride is C=Cc1ccccc1C[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of (2-ethenylphenyl)methyl-dimethyl-octadecylazanium chloride?
The InChIKey is BVQZTRXBFLWPPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H52N.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-30(3,4)27-29-25-22-21-24-28(29)6-2;/h6,21-22,24-25H,2,5,7-20,23,26-27H2,1,3-4H3;1H/q+1;/p-1.
What are the key properties of (2-ethenylphenyl)methyl-dimethyl-octadecylazanium chloride?
(2-ethenylphenyl)methyl-dimethyl-octadecylazanium chloride has a molecular weight of 450.20 g/mol, XLogP of 6.17, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethenylphenyl)methyl-dimethyl-octadecylazanium chloride is sourced from PubChem (CID 18541931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).