bis(trimethyl(3-oxooctadecyl)azanium);sulfate

C42H88N2O6S — CID 175158214

IUPACbis(trimethyl(3-oxooctadecyl)azanium);sulfate
SMILESCCCCCCCCCCCCCCCC(=O)CC[N+](C)(C)C.CCCCCCCCCCCCCCCC(=O)CC[N+](C)(C)C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C21H44NO.H2O4S/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(2,3)4;1-5(2,3)4/h2*5-20H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyWVXSJVYQKLNHQW-UHFFFAOYSA-L
MW749.24 g/mol
LogP10.93
Rot. Bonds34

About bis(trimethyl(3-oxooctadecyl)azanium);sulfate

bis(trimethyl(3-oxooctadecyl)azanium);sulfate (PubChem CID 175158214) has the molecular formula C42H88N2O6S and a molecular weight of 749.24 g/mol. Its IUPAC name is bis(trimethyl(3-oxooctadecyl)azanium);sulfate.

Molecular Properties

Compound Namebis(trimethyl(3-oxooctadecyl)azanium);sulfate
PubChem CID175158214
Molecular FormulaC42H88N2O6S
Molecular Weight749.24 g/mol
Exact Mass748.64
IUPAC Namebis(trimethyl(3-oxooctadecyl)azanium);sulfate
SMILESCCCCCCCCCCCCCCCC(=O)CC[N+](C)(C)C.CCCCCCCCCCCCCCCC(=O)CC[N+](C)(C)C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C21H44NO.H2O4S/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(2,3)4;1-5(2,3)4/h2*5-20H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyWVXSJVYQKLNHQW-UHFFFAOYSA-L
XLogP10.93
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.24
LogP ≤ 510.93
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

methyl sulfate;trimethyl(3-oxotetradecyl)azanium
CID 156768966
hydroxy-dimethyl-(3-oxoicosyl)azanium chloride
CID 141024036
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
hexyl(trimethyl)azanium;hydrogen sulfate
CID 44721199
heptadecyl(trimethyl)azanium;hydrogen sulfate
CID 172690127
dodecan-5-one
CID 29771

Frequently Asked Questions

What is the IUPAC name of bis(trimethyl(3-oxooctadecyl)azanium);sulfate?
The IUPAC name of bis(trimethyl(3-oxooctadecyl)azanium);sulfate (CID 175158214) is bis(trimethyl(3-oxooctadecyl)azanium);sulfate.
What is the SMILES notation for bis(trimethyl(3-oxooctadecyl)azanium);sulfate?
The canonical SMILES for bis(trimethyl(3-oxooctadecyl)azanium);sulfate is CCCCCCCCCCCCCCCC(=O)CC[N+](C)(C)C.CCCCCCCCCCCCCCCC(=O)CC[N+](C)(C)C.O=S(=O)([O-])[O-].
What is the InChIKey of bis(trimethyl(3-oxooctadecyl)azanium);sulfate?
The InChIKey is WVXSJVYQKLNHQW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H44NO.H2O4S/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(2,3)4;1-5(2,3)4/h2*5-20H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(trimethyl(3-oxooctadecyl)azanium);sulfate?
bis(trimethyl(3-oxooctadecyl)azanium);sulfate has a molecular weight of 749.24 g/mol, XLogP of 10.93, 34 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trimethyl(3-oxooctadecyl)azanium);sulfate is sourced from PubChem (CID 175158214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).