2,2-bis[[(Z)-octadec-9-enoyl]amino]ethyl 2,2-dihydroxyethyl sulfate

C40H76N2O8S — CID 88595394

IUPAC2,2-bis[[(Z)-octadec-9-enoyl]amino]ethyl 2,2-dihydroxyethyl sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(COS(=O)(=O)OCC(O)O)NC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C40H76N2O8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(43)41-37(35-49-51(47,48)50-36-40(45)46)42-39(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40,45-46H,3-16,21-36H2,1-2H3,(H,41,43)(H,42,44)/b19-17-,20-18-
InChIKeyLMEVORIXDFCXAF-CLFAGFIQSA-N
MW745.12 g/mol
LogP9.21
Rot. Bonds38

About 2,2-bis[[(Z)-octadec-9-enoyl]amino]ethyl 2,2-dihydroxyethyl sulfate

2,2-bis[[(Z)-octadec-9-enoyl]amino]ethyl 2,2-dihydroxyethyl sulfate (PubChem CID 88595394) has the molecular formula C40H76N2O8S and a molecular weight of 745.12 g/mol. Its IUPAC name is 2,2-bis[[(Z)-octadec-9-enoyl]amino]ethyl 2,2-dihydroxyethyl sulfate.

Molecular Properties

Compound Name2,2-bis[[(Z)-octadec-9-enoyl]amino]ethyl 2,2-dihydroxyethyl sulfate
PubChem CID88595394
Molecular FormulaC40H76N2O8S
Molecular Weight745.12 g/mol
Exact Mass744.53
IUPAC Name2,2-bis[[(Z)-octadec-9-enoyl]amino]ethyl 2,2-dihydroxyethyl sulfate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(COS(=O)(=O)OCC(O)O)NC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C40H76N2O8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(43)41-37(35-49-51(47,48)50-36-40(45)46)42-39(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40,45-46H,3-16,21-36H2,1-2H3,(H,41,43)(H,42,44)/b19-17-,20-18-
InChIKeyLMEVORIXDFCXAF-CLFAGFIQSA-N
XLogP9.21
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.12
LogP ≤ 59.21
H-Bond Donors ≤ 54
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(1-hydroxypropyl)octadec-9-enamide
CID 159234063
N-(1-hydroxypropyl)octadec-9-enamide
CID 173100220
N-[1-[1-(octadec-9-enoylamino)propoxy]propyl]octadec-9-enamide
CID 173446783
(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid
CID 171117019
methyl (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoate
CID 169210967
[(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propoxy]-trihydroxyphosphanium
CID 89021574
(2-hydroxy-3-methyl-3-octadec-9-enoyl-4-oxohenicos-12-enyl) methyl sulfate
CID 90761443
N-(1-hydroxypropan-2-yl)tetracos-15-enamide
CID 173265118
(Z)-N-[(2R)-1-hydroxypropan-2-yl]docos-13-enamide
CID 53318751
(E)-N-[(2S)-1-hydroxypropan-2-yl]octadec-9-enamide
CID 66509136
N-[1-[4-[1-[[(Z)-octadec-9-enoyl]amino]propyl]piperazin-1-yl]propyl]octadec-9-enamide
CID 175579262
N-[1-(octanoylamino)propyl]octanamide
CID 175099053

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[[(Z)-octadec-9-enoyl]amino]ethyl 2,2-dihydroxyethyl sulfate?
The IUPAC name of 2,2-bis[[(Z)-octadec-9-enoyl]amino]ethyl 2,2-dihydroxyethyl sulfate (CID 88595394) is 2,2-bis[[(Z)-octadec-9-enoyl]amino]ethyl 2,2-dihydroxyethyl sulfate.
What is the SMILES notation for 2,2-bis[[(Z)-octadec-9-enoyl]amino]ethyl 2,2-dihydroxyethyl sulfate?
The canonical SMILES for 2,2-bis[[(Z)-octadec-9-enoyl]amino]ethyl 2,2-dihydroxyethyl sulfate is CCCCCCCC/C=C\CCCCCCCC(=O)NC(COS(=O)(=O)OCC(O)O)NC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2,2-bis[[(Z)-octadec-9-enoyl]amino]ethyl 2,2-dihydroxyethyl sulfate?
The InChIKey is LMEVORIXDFCXAF-CLFAGFIQSA-N. The full InChI is InChI=1S/C40H76N2O8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(43)41-37(35-49-51(47,48)50-36-40(45)46)42-39(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40,45-46H,3-16,21-36H2,1-2H3,(H,41,43)(H,42,44)/b19-17-,20-18-.
What are the key properties of 2,2-bis[[(Z)-octadec-9-enoyl]amino]ethyl 2,2-dihydroxyethyl sulfate?
2,2-bis[[(Z)-octadec-9-enoyl]amino]ethyl 2,2-dihydroxyethyl sulfate has a molecular weight of 745.12 g/mol, XLogP of 9.21, 38 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[[(Z)-octadec-9-enoyl]amino]ethyl 2,2-dihydroxyethyl sulfate is sourced from PubChem (CID 88595394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).