methyl sulfate;methyl-tris(8-methylnonyl)azanium

C32H69NO4S — CID 20566017

IUPACmethyl sulfate;methyl-tris(8-methylnonyl)azanium
SMILESCC(C)CCCCCCC[N+](C)(CCCCCCCC(C)C)CCCCCCCC(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C31H66N.CH4O4S/c1-29(2)23-17-11-8-14-20-26-32(7,27-21-15-9-12-18-24-30(3)4)28-22-16-10-13-19-25-31(5)6;1-5-6(2,3)4/h29-31H,8-28H2,1-7H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyTYBQJEGIZIWQIO-UHFFFAOYSA-M
MW563.97 g/mol
LogP9.52
Rot. Bonds25

About methyl sulfate;methyl-tris(8-methylnonyl)azanium

methyl sulfate;methyl-tris(8-methylnonyl)azanium (PubChem CID 20566017) has the molecular formula C32H69NO4S and a molecular weight of 563.97 g/mol. Its IUPAC name is methyl sulfate;methyl-tris(8-methylnonyl)azanium.

Molecular Properties

Compound Namemethyl sulfate;methyl-tris(8-methylnonyl)azanium
PubChem CID20566017
Molecular FormulaC32H69NO4S
Molecular Weight563.97 g/mol
Exact Mass563.49
IUPAC Namemethyl sulfate;methyl-tris(8-methylnonyl)azanium
SMILESCC(C)CCCCCCC[N+](C)(CCCCCCCC(C)C)CCCCCCCC(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C31H66N.CH4O4S/c1-29(2)23-17-11-8-14-20-26-32(7,27-21-15-9-12-18-24-30(3)4)28-22-16-10-13-19-25-31(5)6;1-5-6(2,3)4/h29-31H,8-28H2,1-7H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyTYBQJEGIZIWQIO-UHFFFAOYSA-M
XLogP9.52
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.97
LogP ≤ 59.52
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

Dimethyldioctadecylammonium methyl sulfate
CID 77450
Dibehenyldimonium methosulfate
CID 22020493
Stearyl ethylhexyldimonium methosulfate
CID 71587741
N,N-Dimethyl-N-octyloctadecan-1-aminium methyl sulfate
CID 141119502
Methyltrioctylammonium methylsulfate
CID 13879507
N,N-Didecyl-N,N-dimethylammonium methyl sulfate
CID 21195393
1-Hexadecanaminium, N-hexadecyl-N,N-dimethyl-, methyl sulfate (1:1)
CID 22035523
Butyldiisooctylmethylammonium methyl sulphate
CID 44150650
Methyl sulfate;methyl-tris(7-methyloctyl)azanium
CID 57354250
Butylbis(2-ethylhexyl)methylammonium methyl sulphate
CID 44146320
Triisononyl(methyl)ammonium methyl sulphate
CID 44147119
Ethyl-bis(2-ethylhexyl)-methylazanium sulfate
CID 139595879

Frequently Asked Questions

What is the IUPAC name of methyl sulfate;methyl-tris(8-methylnonyl)azanium?
The IUPAC name of methyl sulfate;methyl-tris(8-methylnonyl)azanium (CID 20566017) is methyl sulfate;methyl-tris(8-methylnonyl)azanium.
What is the SMILES notation for methyl sulfate;methyl-tris(8-methylnonyl)azanium?
The canonical SMILES for methyl sulfate;methyl-tris(8-methylnonyl)azanium is CC(C)CCCCCCC[N+](C)(CCCCCCCC(C)C)CCCCCCCC(C)C.COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;methyl-tris(8-methylnonyl)azanium?
The InChIKey is TYBQJEGIZIWQIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H66N.CH4O4S/c1-29(2)23-17-11-8-14-20-26-32(7,27-21-15-9-12-18-24-30(3)4)28-22-16-10-13-19-25-31(5)6;1-5-6(2,3)4/h29-31H,8-28H2,1-7H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methyl sulfate;methyl-tris(8-methylnonyl)azanium?
methyl sulfate;methyl-tris(8-methylnonyl)azanium has a molecular weight of 563.97 g/mol, XLogP of 9.52, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;methyl-tris(8-methylnonyl)azanium is sourced from PubChem (CID 20566017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).