bis(benzyl-(2-hydroxydodecyl)-dimethylazanium);butanedioate

C46H80N2O6 — CID 19822920

IUPACbis(benzyl-(2-hydroxydodecyl)-dimethylazanium);butanedioate
SMILESCCCCCCCCCCC(O)C[N+](C)(C)Cc1ccccc1.CCCCCCCCCCC(O)C[N+](C)(C)Cc1ccccc1.O=C([O-])CCC(=O)[O-]
InChIInChI=1S/2C21H38NO.C4H6O4/c2*1-4-5-6-7-8-9-10-14-17-21(23)19-22(2,3)18-20-15-12-11-13-16-20;5-3(6)1-2-4(7)8/h2*11-13,15-16,21,23H,4-10,14,17-19H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/q2*+1;/p-2
InChIKeyWTNVIOWWKAPGMA-UHFFFAOYSA-L
MW757.15 g/mol
LogP7.58
Rot. Bonds29

About bis(benzyl-(2-hydroxydodecyl)-dimethylazanium);butanedioate

bis(benzyl-(2-hydroxydodecyl)-dimethylazanium);butanedioate (PubChem CID 19822920) has the molecular formula C46H80N2O6 and a molecular weight of 757.15 g/mol. Its IUPAC name is bis(benzyl-(2-hydroxydodecyl)-dimethylazanium);butanedioate.

Molecular Properties

Compound Namebis(benzyl-(2-hydroxydodecyl)-dimethylazanium);butanedioate
PubChem CID19822920
Molecular FormulaC46H80N2O6
Molecular Weight757.15 g/mol
Exact Mass756.60
IUPAC Namebis(benzyl-(2-hydroxydodecyl)-dimethylazanium);butanedioate
SMILESCCCCCCCCCCC(O)C[N+](C)(C)Cc1ccccc1.CCCCCCCCCCC(O)C[N+](C)(C)Cc1ccccc1.O=C([O-])CCC(=O)[O-]
InChIInChI=1S/2C21H38NO.C4H6O4/c2*1-4-5-6-7-8-9-10-14-17-21(23)19-22(2,3)18-20-15-12-11-13-16-20;5-3(6)1-2-4(7)8/h2*11-13,15-16,21,23H,4-10,14,17-19H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/q2*+1;/p-2
InChIKeyWTNVIOWWKAPGMA-UHFFFAOYSA-L
XLogP7.58
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.15
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-dodecyl-dimethylazanium);butanedioate
CID 118659054
benzyl-(7-hydroxydodecyl)-dimethylazanium chloride
CID 171616615
benzyl-diethyl-(2-hydroxytetradecyl)azanium
CID 71328977
benzyl-dimethyl-(2-methyltridecyl)azanium
CID 88554024
benzyl-[3-[[3-[[3-[benzyl(dimethyl)azaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium tetrachloride
CID 21097406
11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate
CID 88683102
barium(2+);bis(4-hydroxy-12-phenylmethoxyoctadecanoate)
CID 101300352
barium(2+);bis(8-hydroxy-4-phenylmethoxyoctadecanoate)
CID 101300088
barium(2+);bis(13-hydroxy-6-phenylmethoxyoctadecanoate)
CID 101300166
barium(2+);bis(5-hydroxy-4-phenylmethoxyoctadecanoate)
CID 101300082
barium(2+);bis(10-hydroxy-6-phenylmethoxyoctadecanoate)
CID 101300160
benzyl-dimethyl-tetradecanoylazanium
CID 88833628

Frequently Asked Questions

What is the IUPAC name of bis(benzyl-(2-hydroxydodecyl)-dimethylazanium);butanedioate?
The IUPAC name of bis(benzyl-(2-hydroxydodecyl)-dimethylazanium);butanedioate (CID 19822920) is bis(benzyl-(2-hydroxydodecyl)-dimethylazanium);butanedioate.
What is the SMILES notation for bis(benzyl-(2-hydroxydodecyl)-dimethylazanium);butanedioate?
The canonical SMILES for bis(benzyl-(2-hydroxydodecyl)-dimethylazanium);butanedioate is CCCCCCCCCCC(O)C[N+](C)(C)Cc1ccccc1.CCCCCCCCCCC(O)C[N+](C)(C)Cc1ccccc1.O=C([O-])CCC(=O)[O-].
What is the InChIKey of bis(benzyl-(2-hydroxydodecyl)-dimethylazanium);butanedioate?
The InChIKey is WTNVIOWWKAPGMA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H38NO.C4H6O4/c2*1-4-5-6-7-8-9-10-14-17-21(23)19-22(2,3)18-20-15-12-11-13-16-20;5-3(6)1-2-4(7)8/h2*11-13,15-16,21,23H,4-10,14,17-19H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/q2*+1;/p-2.
What are the key properties of bis(benzyl-(2-hydroxydodecyl)-dimethylazanium);butanedioate?
bis(benzyl-(2-hydroxydodecyl)-dimethylazanium);butanedioate has a molecular weight of 757.15 g/mol, XLogP of 7.58, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzyl-(2-hydroxydodecyl)-dimethylazanium);butanedioate is sourced from PubChem (CID 19822920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).