azanium [2-methyl-4-[(Z)-octadec-9-enoyl]oxybutan-2-yl] sulfate

C23H47NO6S — CID 171483688

IUPACazanium [2-methyl-4-[(Z)-octadec-9-enoyl]oxybutan-2-yl] sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCC(C)(C)OS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C23H44O6S.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)28-21-20-23(2,3)29-30(25,26)27;/h11-12H,4-10,13-21H2,1-3H3,(H,25,26,27);1H3/b12-11-;
InChIKeyCRBOPXSTEMGVJZ-AFEZEDKISA-N
MW465.70 g/mol
LogP6.59
Rot. Bonds20

About azanium [2-methyl-4-[(Z)-octadec-9-enoyl]oxybutan-2-yl] sulfate

azanium [2-methyl-4-[(Z)-octadec-9-enoyl]oxybutan-2-yl] sulfate (PubChem CID 171483688) has the molecular formula C23H47NO6S and a molecular weight of 465.70 g/mol. Its IUPAC name is azanium [2-methyl-4-[(Z)-octadec-9-enoyl]oxybutan-2-yl] sulfate.

Molecular Properties

Compound Nameazanium [2-methyl-4-[(Z)-octadec-9-enoyl]oxybutan-2-yl] sulfate
PubChem CID171483688
Molecular FormulaC23H47NO6S
Molecular Weight465.70 g/mol
Exact Mass465.31
IUPAC Nameazanium [2-methyl-4-[(Z)-octadec-9-enoyl]oxybutan-2-yl] sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCC(C)(C)OS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C23H44O6S.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)28-21-20-23(2,3)29-30(25,26)27;/h11-12H,4-10,13-21H2,1-3H3,(H,25,26,27);1H3/b12-11-;
InChIKeyCRBOPXSTEMGVJZ-AFEZEDKISA-N
XLogP6.59
TPSA129.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.70
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

disodium;propyl octadec-9-enoate;sulfate
CID 173063888
azanium [2,3,4-trimethyl-2,4-bis[[(Z)-octadec-9-enoyl]oxy]pentan-3-yl] sulfate
CID 141431293
diazanium;tert-butyl sulfate;(Z)-octadec-9-enoate
CID 162353879
[(Z)-hexadec-9-enyl] tritriacontanoate
CID 168953401
3-[(E)-octadec-9-enoyl]oxypropyl octadec-9-enoate
CID 164511575
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
butyl (Z)-docos-13-enoate
CID 6436513
propyl (E)-octadec-9-enoate
CID 5463340
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
butyl tetradec-6-enoate
CID 123290881

Frequently Asked Questions

What is the IUPAC name of azanium [2-methyl-4-[(Z)-octadec-9-enoyl]oxybutan-2-yl] sulfate?
The IUPAC name of azanium [2-methyl-4-[(Z)-octadec-9-enoyl]oxybutan-2-yl] sulfate (CID 171483688) is azanium [2-methyl-4-[(Z)-octadec-9-enoyl]oxybutan-2-yl] sulfate.
What is the SMILES notation for azanium [2-methyl-4-[(Z)-octadec-9-enoyl]oxybutan-2-yl] sulfate?
The canonical SMILES for azanium [2-methyl-4-[(Z)-octadec-9-enoyl]oxybutan-2-yl] sulfate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCC(C)(C)OS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium [2-methyl-4-[(Z)-octadec-9-enoyl]oxybutan-2-yl] sulfate?
The InChIKey is CRBOPXSTEMGVJZ-AFEZEDKISA-N. The full InChI is InChI=1S/C23H44O6S.H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)28-21-20-23(2,3)29-30(25,26)27;/h11-12H,4-10,13-21H2,1-3H3,(H,25,26,27);1H3/b12-11-;.
What are the key properties of azanium [2-methyl-4-[(Z)-octadec-9-enoyl]oxybutan-2-yl] sulfate?
azanium [2-methyl-4-[(Z)-octadec-9-enoyl]oxybutan-2-yl] sulfate has a molecular weight of 465.70 g/mol, XLogP of 6.59, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium [2-methyl-4-[(Z)-octadec-9-enoyl]oxybutan-2-yl] sulfate is sourced from PubChem (CID 171483688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).