sodium;dimethyl(dioctadecyl)azanium;octadecanoate;chloride

C56H115ClNNaO2 — CID 175319979

IUPACsodium;dimethyl(dioctadecyl)azanium;octadecanoate;chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Cl-].[Na+]
InChIInChI=1S/C38H80N.C18H36O2.ClH.Na/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h5-38H2,1-4H3;2-17H2,1H3,(H,19,20);1H;/q+1;;;+1/p-2
InChIKeyLHFKPNSLBXKAQV-UHFFFAOYSA-L
MW892.98 g/mol
LogP12.59
Rot. Bonds50

About sodium;dimethyl(dioctadecyl)azanium;octadecanoate;chloride

sodium;dimethyl(dioctadecyl)azanium;octadecanoate;chloride (PubChem CID 175319979) has the molecular formula C56H115ClNNaO2 and a molecular weight of 892.98 g/mol. Its IUPAC name is sodium;dimethyl(dioctadecyl)azanium;octadecanoate;chloride.

Molecular Properties

Compound Namesodium;dimethyl(dioctadecyl)azanium;octadecanoate;chloride
PubChem CID175319979
Molecular FormulaC56H115ClNNaO2
Molecular Weight892.98 g/mol
Exact Mass891.85
IUPAC Namesodium;dimethyl(dioctadecyl)azanium;octadecanoate;chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Cl-].[Na+]
InChIInChI=1S/C38H80N.C18H36O2.ClH.Na/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h5-38H2,1-4H3;2-17H2,1H3,(H,19,20);1H;/q+1;;;+1/p-2
InChIKeyLHFKPNSLBXKAQV-UHFFFAOYSA-L
XLogP12.59
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds50
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.98
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

dimethyl(dioctadecyl)azanium;dodecanoate
CID 20560140
dihexadecyl(dimethyl)azanium;dodecanoate
CID 18702866
8-[decyl(dimethyl)azaniumyl]octanoate
CID 175686111
butanoate;didecyl(dimethyl)azanium
CID 175270974
hexanoate;trimethyl(nonyl)azanium
CID 139992279
hexadecanoate;tetramethylazanium
CID 14251637
sodium pentadecanoate
CID 23663638
sodium heptadecanoate
CID 23663632
sodium hentriacontanoate
CID 139987799
dihexadecyl(dimethyl)azanium;dimethylazanium;acetate;chloride
CID 142637190
10-(tributylazaniumyl)decanoate
CID 172737661
19-(tributylazaniumyl)nonadecanoate
CID 172767534

Frequently Asked Questions

What is the IUPAC name of sodium;dimethyl(dioctadecyl)azanium;octadecanoate;chloride?
The IUPAC name of sodium;dimethyl(dioctadecyl)azanium;octadecanoate;chloride (CID 175319979) is sodium;dimethyl(dioctadecyl)azanium;octadecanoate;chloride.
What is the SMILES notation for sodium;dimethyl(dioctadecyl)azanium;octadecanoate;chloride?
The canonical SMILES for sodium;dimethyl(dioctadecyl)azanium;octadecanoate;chloride is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Cl-].[Na+].
What is the InChIKey of sodium;dimethyl(dioctadecyl)azanium;octadecanoate;chloride?
The InChIKey is LHFKPNSLBXKAQV-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H80N.C18H36O2.ClH.Na/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h5-38H2,1-4H3;2-17H2,1H3,(H,19,20);1H;/q+1;;;+1/p-2.
What are the key properties of sodium;dimethyl(dioctadecyl)azanium;octadecanoate;chloride?
sodium;dimethyl(dioctadecyl)azanium;octadecanoate;chloride has a molecular weight of 892.98 g/mol, XLogP of 12.59, 50 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dimethyl(dioctadecyl)azanium;octadecanoate;chloride is sourced from PubChem (CID 175319979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).