bis(didecyl-(1-hydroxyethyl)-methylazanium);hexanedioate

C52H108N2O6 — CID 130404727

IUPACbis(didecyl-(1-hydroxyethyl)-methylazanium);hexanedioate
SMILESCCCCCCCCCC[N+](C)(CCCCCCCCCC)C(C)O.CCCCCCCCCC[N+](C)(CCCCCCCCCC)C(C)O.O=C([O-])CCCCC(=O)[O-]
InChIInChI=1S/2C23H50NO.C6H10O4/c2*1-5-7-9-11-13-15-17-19-21-24(4,23(3)25)22-20-18-16-14-12-10-8-6-2;7-5(8)3-1-2-4-6(9)10/h2*23,25H,5-22H2,1-4H3;1-4H2,(H,7,8)(H,9,10)/q2*+1;/p-2
InChIKeyCWVXPYRKTYOBBN-UHFFFAOYSA-L
MW857.44 g/mol
LogP12.15
Rot. Bonds43

About bis(didecyl-(1-hydroxyethyl)-methylazanium);hexanedioate

bis(didecyl-(1-hydroxyethyl)-methylazanium);hexanedioate (PubChem CID 130404727) has the molecular formula C52H108N2O6 and a molecular weight of 857.44 g/mol. Its IUPAC name is bis(didecyl-(1-hydroxyethyl)-methylazanium);hexanedioate.

Molecular Properties

Compound Namebis(didecyl-(1-hydroxyethyl)-methylazanium);hexanedioate
PubChem CID130404727
Molecular FormulaC52H108N2O6
Molecular Weight857.44 g/mol
Exact Mass856.82
IUPAC Namebis(didecyl-(1-hydroxyethyl)-methylazanium);hexanedioate
SMILESCCCCCCCCCC[N+](C)(CCCCCCCCCC)C(C)O.CCCCCCCCCC[N+](C)(CCCCCCCCCC)C(C)O.O=C([O-])CCCCC(=O)[O-]
InChIInChI=1S/2C23H50NO.C6H10O4/c2*1-5-7-9-11-13-15-17-19-21-24(4,23(3)25)22-20-18-16-14-12-10-8-6-2;7-5(8)3-1-2-4-6(9)10/h2*23,25H,5-22H2,1-4H3;1-4H2,(H,7,8)(H,9,10)/q2*+1;/p-2
InChIKeyCWVXPYRKTYOBBN-UHFFFAOYSA-L
XLogP12.15
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.44
LogP ≤ 512.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 141310032
1-hydroxyethyl-methyl-octadecyl-octylazanium bromide
CID 175221390
dimethyl(dioctadecyl)azanium;dodecanoate
CID 20560140
dihexadecyl(dimethyl)azanium;dodecanoate
CID 18702866
8-[decyl(dimethyl)azaniumyl]octanoate
CID 175686111
hexanoate;trimethyl(nonyl)azanium
CID 139992279
hexadecanoate;tetramethylazanium
CID 14251637
19-(tributylazaniumyl)nonadecanoate
CID 172767534
10-(tributylazaniumyl)decanoate
CID 172737661
hexanoate;tris(propan-2-ol);zirconium
CID 87234011
CID 23623890
CID 23623890
octadecanoate
CID 3033836

Frequently Asked Questions

What is the IUPAC name of bis(didecyl-(1-hydroxyethyl)-methylazanium);hexanedioate?
The IUPAC name of bis(didecyl-(1-hydroxyethyl)-methylazanium);hexanedioate (CID 130404727) is bis(didecyl-(1-hydroxyethyl)-methylazanium);hexanedioate.
What is the SMILES notation for bis(didecyl-(1-hydroxyethyl)-methylazanium);hexanedioate?
The canonical SMILES for bis(didecyl-(1-hydroxyethyl)-methylazanium);hexanedioate is CCCCCCCCCC[N+](C)(CCCCCCCCCC)C(C)O.CCCCCCCCCC[N+](C)(CCCCCCCCCC)C(C)O.O=C([O-])CCCCC(=O)[O-].
What is the InChIKey of bis(didecyl-(1-hydroxyethyl)-methylazanium);hexanedioate?
The InChIKey is CWVXPYRKTYOBBN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H50NO.C6H10O4/c2*1-5-7-9-11-13-15-17-19-21-24(4,23(3)25)22-20-18-16-14-12-10-8-6-2;7-5(8)3-1-2-4-6(9)10/h2*23,25H,5-22H2,1-4H3;1-4H2,(H,7,8)(H,9,10)/q2*+1;/p-2.
What are the key properties of bis(didecyl-(1-hydroxyethyl)-methylazanium);hexanedioate?
bis(didecyl-(1-hydroxyethyl)-methylazanium);hexanedioate has a molecular weight of 857.44 g/mol, XLogP of 12.15, 43 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(didecyl-(1-hydroxyethyl)-methylazanium);hexanedioate is sourced from PubChem (CID 130404727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).