dimethyl-bis(16-methylheptadecyl)azanium;methyl sulfate

C39H83NO4S — CID 23070334

IUPACdimethyl-bis(16-methylheptadecyl)azanium;methyl sulfate
SMILESCC(C)CCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C38H80N.CH4O4S/c1-37(2)33-29-25-21-17-13-9-7-11-15-19-23-27-31-35-39(5,6)36-32-28-24-20-16-12-8-10-14-18-22-26-30-34-38(3)4;1-5-6(2,3)4/h37-38H,7-36H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyBUBKNQDQEAUWLR-UHFFFAOYSA-M
MW662.16 g/mol
LogP12.39
Rot. Bonds33

About dimethyl-bis(16-methylheptadecyl)azanium;methyl sulfate

dimethyl-bis(16-methylheptadecyl)azanium;methyl sulfate (PubChem CID 23070334) has the molecular formula C39H83NO4S and a molecular weight of 662.16 g/mol. Its IUPAC name is dimethyl-bis(16-methylheptadecyl)azanium;methyl sulfate.

Molecular Properties

Compound Namedimethyl-bis(16-methylheptadecyl)azanium;methyl sulfate
PubChem CID23070334
Molecular FormulaC39H83NO4S
Molecular Weight662.16 g/mol
Exact Mass661.60
IUPAC Namedimethyl-bis(16-methylheptadecyl)azanium;methyl sulfate
SMILESCC(C)CCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C38H80N.CH4O4S/c1-37(2)33-29-25-21-17-13-9-7-11-15-19-23-27-31-35-39(5,6)36-32-28-24-20-16-12-8-10-14-18-22-26-30-34-38(3)4;1-5-6(2,3)4/h37-38H,7-36H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyBUBKNQDQEAUWLR-UHFFFAOYSA-M
XLogP12.39
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.16
LogP ≤ 512.39
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

dihexadecyl(dimethyl)azanium;methyl sulfate
CID 22035523
dimethyl-bis(7-methyloctyl)azanium chloride
CID 18689480
dimethyl-bis(16-methylheptadecyl)azanium chloride
CID 23440613
dimethyl-bis(6-methylheptyl)azanium chloride
CID 86159074
hexadecyl-dimethyl-(5-methylhexyl)azanium
CID 160742680
dimethyl-bis[(Z)-octadec-9-enyl]azanium;methyl sulfate
CID 87485636
ethyl-dimethyl-(16-methylheptadecyl)azanium
CID 11965084
1,2-bis(16-methylheptadecanoyloxy)propyl-trimethylazanium;methyl sulfate
CID 87957968
N,N,16-trimethylheptadecan-1-amine oxide
CID 23129549
(2-hydroxy-3-octadecoxypropyl)-dimethyl-octadecylazanium;methyl sulfate
CID 88503358
methyl-tris(8-methylnonyl)azanium
CID 19958085
chloro sulfate;dimethyl(dioctadecyl)azanium
CID 178077775

Frequently Asked Questions

What is the IUPAC name of dimethyl-bis(16-methylheptadecyl)azanium;methyl sulfate?
The IUPAC name of dimethyl-bis(16-methylheptadecyl)azanium;methyl sulfate (CID 23070334) is dimethyl-bis(16-methylheptadecyl)azanium;methyl sulfate.
What is the SMILES notation for dimethyl-bis(16-methylheptadecyl)azanium;methyl sulfate?
The canonical SMILES for dimethyl-bis(16-methylheptadecyl)azanium;methyl sulfate is CC(C)CCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC(C)C.COS(=O)(=O)[O-].
What is the InChIKey of dimethyl-bis(16-methylheptadecyl)azanium;methyl sulfate?
The InChIKey is BUBKNQDQEAUWLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H80N.CH4O4S/c1-37(2)33-29-25-21-17-13-9-7-11-15-19-23-27-31-35-39(5,6)36-32-28-24-20-16-12-8-10-14-18-22-26-30-34-38(3)4;1-5-6(2,3)4/h37-38H,7-36H2,1-6H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of dimethyl-bis(16-methylheptadecyl)azanium;methyl sulfate?
dimethyl-bis(16-methylheptadecyl)azanium;methyl sulfate has a molecular weight of 662.16 g/mol, XLogP of 12.39, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis(16-methylheptadecyl)azanium;methyl sulfate is sourced from PubChem (CID 23070334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).