1,2-bis(16-methylheptadecanoyloxy)propyl-trimethylazanium;methyl sulfate

C43H87NO8S — CID 87957968

IUPAC1,2-bis(16-methylheptadecanoyloxy)propyl-trimethylazanium;methyl sulfate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OC(C)C(OC(=O)CCCCCCCCCCCCCCC(C)C)[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C42H84NO4.CH4O4S/c1-37(2)33-29-25-21-17-13-9-11-15-19-23-27-31-35-40(44)46-39(5)42(43(6,7)8)47-41(45)36-32-28-24-20-16-12-10-14-18-22-26-30-34-38(3)4;1-5-6(2,3)4/h37-39,42H,9-36H2,1-8H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyFSEKLORCZFYQCX-UHFFFAOYSA-M
MW778.23 g/mol
LogP11.82
Rot. Bonds35

About 1,2-bis(16-methylheptadecanoyloxy)propyl-trimethylazanium;methyl sulfate

1,2-bis(16-methylheptadecanoyloxy)propyl-trimethylazanium;methyl sulfate (PubChem CID 87957968) has the molecular formula C43H87NO8S and a molecular weight of 778.23 g/mol. Its IUPAC name is 1,2-bis(16-methylheptadecanoyloxy)propyl-trimethylazanium;methyl sulfate.

Molecular Properties

Compound Name1,2-bis(16-methylheptadecanoyloxy)propyl-trimethylazanium;methyl sulfate
PubChem CID87957968
Molecular FormulaC43H87NO8S
Molecular Weight778.23 g/mol
Exact Mass777.62
IUPAC Name1,2-bis(16-methylheptadecanoyloxy)propyl-trimethylazanium;methyl sulfate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OC(C)C(OC(=O)CCCCCCCCCCCCCCC(C)C)[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C42H84NO4.CH4O4S/c1-37(2)33-29-25-21-17-13-9-11-15-19-23-27-31-35-40(44)46-39(5)42(43(6,7)8)47-41(45)36-32-28-24-20-16-12-10-14-18-22-26-30-34-38(3)4;1-5-6(2,3)4/h37-39,42H,9-36H2,1-8H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyFSEKLORCZFYQCX-UHFFFAOYSA-M
XLogP11.82
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.23
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

dimethyl-bis(16-methylheptadecyl)azanium;methyl sulfate
CID 23070334
methyl 21-methyldocosanoate
CID 14178788
propan-2-yl 6-methylheptanoate
CID 23338189
7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
1-(8-methylnonanoyloxy)butyl 8-methylnonanoate
CID 152618538
sodium;hydride;1-(16-methylheptadecanoyloxy)propane-1-sulfonic acid
CID 173417770
3-(13-methyltetradecanoyloxy)-4-(trimethylazaniumyl)butanoate
CID 134160338
tris(7-methyloctanoyloxy)stannyl 7-methyloctanoate
CID 140560305
1,3-dihydroxypropan-2-yl 6-methylheptanoate
CID 175452103
heptadecan-9-yl 9-methyldecanoate
CID 168796199
[(2S)-3-(18-methylnonadecanoyloxy)-2-(10-methylundecanoyloxy)propyl] 19-methylicosanoate
CID 131772603
[(2R)-1-(15-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propan-2-yl] 18-methylnonadecanoate
CID 131812868

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(16-methylheptadecanoyloxy)propyl-trimethylazanium;methyl sulfate?
The IUPAC name of 1,2-bis(16-methylheptadecanoyloxy)propyl-trimethylazanium;methyl sulfate (CID 87957968) is 1,2-bis(16-methylheptadecanoyloxy)propyl-trimethylazanium;methyl sulfate.
What is the SMILES notation for 1,2-bis(16-methylheptadecanoyloxy)propyl-trimethylazanium;methyl sulfate?
The canonical SMILES for 1,2-bis(16-methylheptadecanoyloxy)propyl-trimethylazanium;methyl sulfate is CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C(OC(=O)CCCCCCCCCCCCCCC(C)C)[N+](C)(C)C.COS(=O)(=O)[O-].
What is the InChIKey of 1,2-bis(16-methylheptadecanoyloxy)propyl-trimethylazanium;methyl sulfate?
The InChIKey is FSEKLORCZFYQCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H84NO4.CH4O4S/c1-37(2)33-29-25-21-17-13-9-11-15-19-23-27-31-35-40(44)46-39(5)42(43(6,7)8)47-41(45)36-32-28-24-20-16-12-10-14-18-22-26-30-34-38(3)4;1-5-6(2,3)4/h37-39,42H,9-36H2,1-8H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1,2-bis(16-methylheptadecanoyloxy)propyl-trimethylazanium;methyl sulfate?
1,2-bis(16-methylheptadecanoyloxy)propyl-trimethylazanium;methyl sulfate has a molecular weight of 778.23 g/mol, XLogP of 11.82, 35 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(16-methylheptadecanoyloxy)propyl-trimethylazanium;methyl sulfate is sourced from PubChem (CID 87957968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).