benzyl-but-3-enyl-dodecyl-methylazanium chloride

C24H42ClN — CID 87157905

IUPACbenzyl-but-3-enyl-dodecyl-methylazanium chloride
SMILESC=CCC[N+](C)(CCCCCCCCCCCC)Cc1ccccc1.[Cl-]
InChIInChI=1S/C24H42N.ClH/c1-4-6-8-9-10-11-12-13-14-18-22-25(3,21-7-5-2)23-24-19-16-15-17-20-24;/h5,15-17,19-20H,2,4,6-14,18,21-23H2,1,3H3;1H/q+1;/p-1
InChIKeyWCLGUMCEMSOYNX-UHFFFAOYSA-M
MW380.06 g/mol
LogP4.13
Rot. Bonds16

About benzyl-but-3-enyl-dodecyl-methylazanium chloride

benzyl-but-3-enyl-dodecyl-methylazanium chloride (PubChem CID 87157905) has the molecular formula C24H42ClN and a molecular weight of 380.06 g/mol. Its IUPAC name is benzyl-but-3-enyl-dodecyl-methylazanium chloride.

Molecular Properties

Compound Namebenzyl-but-3-enyl-dodecyl-methylazanium chloride
PubChem CID87157905
Molecular FormulaC24H42ClN
Molecular Weight380.06 g/mol
Exact Mass379.30
IUPAC Namebenzyl-but-3-enyl-dodecyl-methylazanium chloride
SMILESC=CCC[N+](C)(CCCCCCCCCCCC)Cc1ccccc1.[Cl-]
InChIInChI=1S/C24H42N.ClH/c1-4-6-8-9-10-11-12-13-14-18-22-25(3,21-7-5-2)23-24-19-16-15-17-20-24;/h5,15-17,19-20H,2,4,6-14,18,21-23H2,1,3H3;1H/q+1;/p-1
InChIKeyWCLGUMCEMSOYNX-UHFFFAOYSA-M
XLogP4.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.06
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

benzyl-methyl-octadecyl-propylazanium
CID 158066807
benzyl-dodecyl-ethyl-methylazanium chloride
CID 22311759
but-3-enyl-didecyl-methylazanium chloride
CID 87084250
3-aminopropyl-benzyl-methyl-nonadecylazanium
CID 174609407
benzyl-(2-hydroxyethyl)-methyl-tetradecylazanium
CID 14068053
benzyl-didecyl-prop-2-enylazanium chloride
CID 87122462
hexyl-[[4-[4-[(hexyl-methyl-octylazaniumyl)methyl]phenyl]phenyl]methyl]-methyl-octylazanium
CID 139990602
dodecyl-methyl-(2-phenylethyl)-prop-2-enylazanium
CID 174758443
benzyl-(4,4-dimethoxybutyl)-dodecyl-methylazanium chloride
CID 139647824
benzyl-heptyl-dimethylazanium chloride
CID 23274918
bis(benzyl-dimethyl-tetradecylazanium);dichloride;hydrate
CID 158851998
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
CID 159396332

Frequently Asked Questions

What is the IUPAC name of benzyl-but-3-enyl-dodecyl-methylazanium chloride?
The IUPAC name of benzyl-but-3-enyl-dodecyl-methylazanium chloride (CID 87157905) is benzyl-but-3-enyl-dodecyl-methylazanium chloride.
What is the SMILES notation for benzyl-but-3-enyl-dodecyl-methylazanium chloride?
The canonical SMILES for benzyl-but-3-enyl-dodecyl-methylazanium chloride is C=CCC[N+](C)(CCCCCCCCCCCC)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-but-3-enyl-dodecyl-methylazanium chloride?
The InChIKey is WCLGUMCEMSOYNX-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H42N.ClH/c1-4-6-8-9-10-11-12-13-14-18-22-25(3,21-7-5-2)23-24-19-16-15-17-20-24;/h5,15-17,19-20H,2,4,6-14,18,21-23H2,1,3H3;1H/q+1;/p-1.
What are the key properties of benzyl-but-3-enyl-dodecyl-methylazanium chloride?
benzyl-but-3-enyl-dodecyl-methylazanium chloride has a molecular weight of 380.06 g/mol, XLogP of 4.13, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-but-3-enyl-dodecyl-methylazanium chloride is sourced from PubChem (CID 87157905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).