2,2-bis[[(Z)-hexadec-9-enoyl]oxy]ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate

C38H73NO9S — CID 141250281

IUPAC2,2-bis[[(Z)-hexadec-9-enoyl]oxy]ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(C[NH+](C)CCO)OC(=O)CCCCCCC/C=C\CCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C37H69NO5.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(40)42-37(34-38(3)32-33-39)43-36(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h14-17,37,39H,4-13,18-34H2,1-3H3;1H3,(H,2,3,4)/b16-14-,17-15-;
InChIKeyWYZUAXKCXVLLDW-MGTLNPTPSA-N
MW720.07 g/mol
LogP7.51
Rot. Bonds33

About 2,2-bis[[(Z)-hexadec-9-enoyl]oxy]ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate

2,2-bis[[(Z)-hexadec-9-enoyl]oxy]ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate (PubChem CID 141250281) has the molecular formula C38H73NO9S and a molecular weight of 720.07 g/mol. Its IUPAC name is 2,2-bis[[(Z)-hexadec-9-enoyl]oxy]ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate.

Molecular Properties

Compound Name2,2-bis[[(Z)-hexadec-9-enoyl]oxy]ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate
PubChem CID141250281
Molecular FormulaC38H73NO9S
Molecular Weight720.07 g/mol
Exact Mass719.50
IUPAC Name2,2-bis[[(Z)-hexadec-9-enoyl]oxy]ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(C[NH+](C)CCO)OC(=O)CCCCCCC/C=C\CCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C37H69NO5.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(40)42-37(34-38(3)32-33-39)43-36(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h14-17,37,39H,4-13,18-34H2,1-3H3;1H3,(H,2,3,4)/b16-14-,17-15-;
InChIKeyWYZUAXKCXVLLDW-MGTLNPTPSA-N
XLogP7.51
TPSA143.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.07
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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': '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

2-hydroxyethyl-methyl-(2-octadecanoyl-3-oxoicosyl)azanium;methyl sulfate
CID 141136559
1-octadec-9-enoyloxybutyl octadec-9-enoate
CID 54119316
1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate
CID 141044685
sodium hexadec-9-enoyl sulfate
CID 173151539
sodium;hydrogen sulfate;methyl (Z)-octadec-9-enoate
CID 175149872
dodecan-1-ol;octadec-9-en-1-ol;octan-1-ol;propan-2-yl hexadecanoate
CID 173235409
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
bis(2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azanium);sulfate
CID 162006788
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
sodium [18-[2,3-di(octadec-9-enoyloxy)propoxy]-18-oxooctadecan-9-yl] sulfate
CID 71439620
(Z)-1-decanoyloxypentadec-10-ene-1-sulfonic acid
CID 174242889
1-hydroxyhexyl (Z)-octadec-9-enoate
CID 88844535

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[[(Z)-hexadec-9-enoyl]oxy]ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate?
The IUPAC name of 2,2-bis[[(Z)-hexadec-9-enoyl]oxy]ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate (CID 141250281) is 2,2-bis[[(Z)-hexadec-9-enoyl]oxy]ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate.
What is the SMILES notation for 2,2-bis[[(Z)-hexadec-9-enoyl]oxy]ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate?
The canonical SMILES for 2,2-bis[[(Z)-hexadec-9-enoyl]oxy]ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate is CCCCCC/C=C\CCCCCCCC(=O)OC(C[NH+](C)CCO)OC(=O)CCCCCCC/C=C\CCCCCC.COS(=O)(=O)[O-].
What is the InChIKey of 2,2-bis[[(Z)-hexadec-9-enoyl]oxy]ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate?
The InChIKey is WYZUAXKCXVLLDW-MGTLNPTPSA-N. The full InChI is InChI=1S/C37H69NO5.CH4O4S/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(40)42-37(34-38(3)32-33-39)43-36(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5-6(2,3)4/h14-17,37,39H,4-13,18-34H2,1-3H3;1H3,(H,2,3,4)/b16-14-,17-15-;.
What are the key properties of 2,2-bis[[(Z)-hexadec-9-enoyl]oxy]ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate?
2,2-bis[[(Z)-hexadec-9-enoyl]oxy]ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate has a molecular weight of 720.07 g/mol, XLogP of 7.51, 33 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[[(Z)-hexadec-9-enoyl]oxy]ethyl-(2-hydroxyethyl)-methylazanium;methyl sulfate is sourced from PubChem (CID 141250281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).