bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate

C46H88Cl2N2O2 — CID 159396332

IUPACbis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
SMILESCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O.O.[Cl-].[Cl-]
InChIInChI=1S/2C23H42N.2ClH.2H2O/c2*1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;;;;/h2*15-17,19-20H,4-14,18,21-22H2,1-3H3;2*1H;2*1H2/q2*+1;;;;/p-2
InChIKeyLMTMMCZZJVBYRB-UHFFFAOYSA-L
MW772.13 g/mol
LogP6.29
Rot. Bonds30

About bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate

bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate (PubChem CID 159396332) has the molecular formula C46H88Cl2N2O2 and a molecular weight of 772.13 g/mol. Its IUPAC name is bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate.

Molecular Properties

Compound Namebis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
PubChem CID159396332
Molecular FormulaC46H88Cl2N2O2
Molecular Weight772.13 g/mol
Exact Mass770.62
IUPAC Namebis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
SMILESCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O.O.[Cl-].[Cl-]
InChIInChI=1S/2C23H42N.2ClH.2H2O/c2*1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;;;;/h2*15-17,19-20H,4-14,18,21-22H2,1-3H3;2*1H;2*1H2/q2*+1;;;;/p-2
InChIKeyLMTMMCZZJVBYRB-UHFFFAOYSA-L
XLogP6.29
TPSA63.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.13
LogP ≤ 56.29
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

bis(benzyl-dimethyl-tetradecylazanium);dichloride;hydrate
CID 158851998
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
benzyl-dodecyl-dimethylazanium;ethanol;chloride
CID 87709845
benzyl-dimethyl-octylazanium;dodecyl(trimethyl)azanium;dichloride
CID 176814227
azane;benzyl-dimethyl-octadecylazanium;hydrochloride
CID 174832079
lithium;benzyl-dimethyl-octadecylazanium;hydride
CID 174582976

Frequently Asked Questions

What is the IUPAC name of bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate?
The IUPAC name of bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate (CID 159396332) is bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate.
What is the SMILES notation for bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate?
The canonical SMILES for bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate is CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O.O.[Cl-].[Cl-].
What is the InChIKey of bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate?
The InChIKey is LMTMMCZZJVBYRB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H42N.2ClH.2H2O/c2*1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;;;;/h2*15-17,19-20H,4-14,18,21-22H2,1-3H3;2*1H;2*1H2/q2*+1;;;;/p-2.
What are the key properties of bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate?
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate has a molecular weight of 772.13 g/mol, XLogP of 6.29, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate is sourced from PubChem (CID 159396332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).