bis(benzyl-dodecyl-dimethylazanium);butanedioate

C46H80N2O4 — CID 118659054

IUPACbis(benzyl-dodecyl-dimethylazanium);butanedioate
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O=C([O-])CCC(=O)[O-]
InChIInChI=1S/2C21H38N.C4H6O4/c2*1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;5-3(6)1-2-4(7)8/h2*13-15,17-18H,4-12,16,19-20H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/q2*+1;/p-2
InChIKeyUMFIPRKVBDPPKK-UHFFFAOYSA-L
MW725.16 g/mol
LogP9.63
Rot. Bonds29

About bis(benzyl-dodecyl-dimethylazanium);butanedioate

bis(benzyl-dodecyl-dimethylazanium);butanedioate (PubChem CID 118659054) has the molecular formula C46H80N2O4 and a molecular weight of 725.16 g/mol. Its IUPAC name is bis(benzyl-dodecyl-dimethylazanium);butanedioate.

Molecular Properties

Compound Namebis(benzyl-dodecyl-dimethylazanium);butanedioate
PubChem CID118659054
Molecular FormulaC46H80N2O4
Molecular Weight725.16 g/mol
Exact Mass724.61
IUPAC Namebis(benzyl-dodecyl-dimethylazanium);butanedioate
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O=C([O-])CCC(=O)[O-]
InChIInChI=1S/2C21H38N.C4H6O4/c2*1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;5-3(6)1-2-4(7)8/h2*13-15,17-18H,4-12,16,19-20H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/q2*+1;/p-2
InChIKeyUMFIPRKVBDPPKK-UHFFFAOYSA-L
XLogP9.63
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.16
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
sodium;benzyl-dodecyl-dimethylazanium;benzoate;chloride
CID 174747093
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
N-benzylcarbamate;benzyl-hexadecyl-dimethylazanium
CID 161369723
bis(benzyl-(2-hydroxydodecyl)-dimethylazanium);butanedioate
CID 19822920
benzyl-dimethyl-octadecylazanium;sulfuric acid
CID 87837990
benzyl-dodecyl-dimethylazanium;fluoroform
CID 174938742

Frequently Asked Questions

What is the IUPAC name of bis(benzyl-dodecyl-dimethylazanium);butanedioate?
The IUPAC name of bis(benzyl-dodecyl-dimethylazanium);butanedioate (CID 118659054) is bis(benzyl-dodecyl-dimethylazanium);butanedioate.
What is the SMILES notation for bis(benzyl-dodecyl-dimethylazanium);butanedioate?
The canonical SMILES for bis(benzyl-dodecyl-dimethylazanium);butanedioate is CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O=C([O-])CCC(=O)[O-].
What is the InChIKey of bis(benzyl-dodecyl-dimethylazanium);butanedioate?
The InChIKey is UMFIPRKVBDPPKK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H38N.C4H6O4/c2*1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;5-3(6)1-2-4(7)8/h2*13-15,17-18H,4-12,16,19-20H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/q2*+1;/p-2.
What are the key properties of bis(benzyl-dodecyl-dimethylazanium);butanedioate?
bis(benzyl-dodecyl-dimethylazanium);butanedioate has a molecular weight of 725.16 g/mol, XLogP of 9.63, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzyl-dodecyl-dimethylazanium);butanedioate is sourced from PubChem (CID 118659054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).