methyl hydrogen sulfate;(Z)-2-[[(Z)-1-oxoicos-11-en-2-yl]amino]icos-11-enal

C41H79NO6S — CID 173323272

IUPACmethyl hydrogen sulfate;(Z)-2-[[(Z)-1-oxoicos-11-en-2-yl]amino]icos-11-enal
SMILESCCCCCCCC/C=C\CCCCCCCCC(C=O)NC(C=O)CCCCCCCC/C=C\CCCCCCCC.COS(=O)(=O)O
InChIInChI=1S/C40H75NO2.CH4O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(37-42)41-40(38-43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-6(2,3)4/h17-20,37-41H,3-16,21-36H2,1-2H3;1H3,(H,2,3,4)/b19-17-,20-18-;
InChIKeyLVLMLMZCRIDKLB-AWLASTDMSA-N
MW714.15 g/mol
LogP12.00
Rot. Bonds37

About methyl hydrogen sulfate;(Z)-2-[[(Z)-1-oxoicos-11-en-2-yl]amino]icos-11-enal

methyl hydrogen sulfate;(Z)-2-[[(Z)-1-oxoicos-11-en-2-yl]amino]icos-11-enal (PubChem CID 173323272) has the molecular formula C41H79NO6S and a molecular weight of 714.15 g/mol. Its IUPAC name is methyl hydrogen sulfate;(Z)-2-[[(Z)-1-oxoicos-11-en-2-yl]amino]icos-11-enal.

Molecular Properties

Compound Namemethyl hydrogen sulfate;(Z)-2-[[(Z)-1-oxoicos-11-en-2-yl]amino]icos-11-enal
PubChem CID173323272
Molecular FormulaC41H79NO6S
Molecular Weight714.15 g/mol
Exact Mass713.56
IUPAC Namemethyl hydrogen sulfate;(Z)-2-[[(Z)-1-oxoicos-11-en-2-yl]amino]icos-11-enal
SMILESCCCCCCCC/C=C\CCCCCCCCC(C=O)NC(C=O)CCCCCCCC/C=C\CCCCCCCC.COS(=O)(=O)O
InChIInChI=1S/C40H75NO2.CH4O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(37-42)41-40(38-43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-6(2,3)4/h17-20,37-41H,3-16,21-36H2,1-2H3;1H3,(H,2,3,4)/b19-17-,20-18-;
InChIKeyLVLMLMZCRIDKLB-AWLASTDMSA-N
XLogP12.00
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.15
LogP ≤ 512.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl hydrogen sulfate;(Z)-2-[[(Z)-1-oxoicos-11-en-2-yl]amino]icos-11-enal with MolForge

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Related Compounds

(2S)-2-(hydroxyamino)heptanal
CID 143783582
(E)-2-hydroxyoctadec-9-enal
CID 88545157
(Z)-N-(6-amino-1-oxohexan-2-yl)octadec-9-enamide
CID 135254438
acetic acid;(E)-tetradec-7-ene
CID 174697247
methyl (Z)-2-aminooctadec-9-enoate
CID 160622893
methyl (Z)-2-aminohexadec-9-enoate
CID 150010040
(Z)-1-hydroxyicos-11-ene-2-sulfonic acid
CID 87559008
2-methoxycarbonylhexadec-9-enoic acid
CID 140652671
methyl (Z)-2-propyloctadec-9-enoate
CID 174670601
[(Z)-2-methyltricos-14-en-2-yl] hydrogen sulfate
CID 141087746
methyl (Z,2R)-2-[(1S)-1-acetyloxyhexadecyl]octadec-9-enoate
CID 162960576
methyl 3-acetyloxy-2-dodecyloctadec-11-enoate
CID 163036755

Frequently Asked Questions

What is the IUPAC name of methyl hydrogen sulfate;(Z)-2-[[(Z)-1-oxoicos-11-en-2-yl]amino]icos-11-enal?
The IUPAC name of methyl hydrogen sulfate;(Z)-2-[[(Z)-1-oxoicos-11-en-2-yl]amino]icos-11-enal (CID 173323272) is methyl hydrogen sulfate;(Z)-2-[[(Z)-1-oxoicos-11-en-2-yl]amino]icos-11-enal.
What is the SMILES notation for methyl hydrogen sulfate;(Z)-2-[[(Z)-1-oxoicos-11-en-2-yl]amino]icos-11-enal?
The canonical SMILES for methyl hydrogen sulfate;(Z)-2-[[(Z)-1-oxoicos-11-en-2-yl]amino]icos-11-enal is CCCCCCCC/C=C\CCCCCCCCC(C=O)NC(C=O)CCCCCCCC/C=C\CCCCCCCC.COS(=O)(=O)O.
What is the InChIKey of methyl hydrogen sulfate;(Z)-2-[[(Z)-1-oxoicos-11-en-2-yl]amino]icos-11-enal?
The InChIKey is LVLMLMZCRIDKLB-AWLASTDMSA-N. The full InChI is InChI=1S/C40H75NO2.CH4O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(37-42)41-40(38-43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-5-6(2,3)4/h17-20,37-41H,3-16,21-36H2,1-2H3;1H3,(H,2,3,4)/b19-17-,20-18-;.
What are the key properties of methyl hydrogen sulfate;(Z)-2-[[(Z)-1-oxoicos-11-en-2-yl]amino]icos-11-enal?
methyl hydrogen sulfate;(Z)-2-[[(Z)-1-oxoicos-11-en-2-yl]amino]icos-11-enal has a molecular weight of 714.15 g/mol, XLogP of 12.00, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;(Z)-2-[[(Z)-1-oxoicos-11-en-2-yl]amino]icos-11-enal is sourced from PubChem (CID 173323272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).