(Z)-1-[[(Z)-octadec-9-enyl]-sulfamoylamino]octadec-9-ene

C36H72N2O2S — CID 87620248

IUPAC(Z)-1-[[(Z)-octadec-9-enyl]-sulfamoylamino]octadec-9-ene
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCCCC)S(N)(=O)=O
InChIInChI=1S/C36H72N2O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(41(37,39)40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3,(H2,37,39,40)/b19-17-,20-18-
InChIKeyDYFOEAIYVXJRIP-CLFAGFIQSA-N
MW597.05 g/mol
LogP11.57
Rot. Bonds33

About (Z)-1-[[(Z)-octadec-9-enyl]-sulfamoylamino]octadec-9-ene

(Z)-1-[[(Z)-octadec-9-enyl]-sulfamoylamino]octadec-9-ene (PubChem CID 87620248) has the molecular formula C36H72N2O2S and a molecular weight of 597.05 g/mol. Its IUPAC name is (Z)-1-[[(Z)-octadec-9-enyl]-sulfamoylamino]octadec-9-ene.

Molecular Properties

Compound Name(Z)-1-[[(Z)-octadec-9-enyl]-sulfamoylamino]octadec-9-ene
PubChem CID87620248
Molecular FormulaC36H72N2O2S
Molecular Weight597.05 g/mol
Exact Mass596.53
IUPAC Name(Z)-1-[[(Z)-octadec-9-enyl]-sulfamoylamino]octadec-9-ene
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCCCC)S(N)(=O)=O
InChIInChI=1S/C36H72N2O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(41(37,39)40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3,(H2,37,39,40)/b19-17-,20-18-
InChIKeyDYFOEAIYVXJRIP-CLFAGFIQSA-N
XLogP11.57
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.05
LogP ≤ 511.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-methyl-N-[(Z)-octadec-9-enyl]octadec-9-en-1-amine;sulfuric acid
CID 121330534
1,1-bis[(Z)-docos-13-enyl]urea
CID 174515686
potassium;hydride;2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid
CID 173121917
(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903
disodium;hydride;(Z)-octadec-9-ene
CID 173005527
magnesium;hydride;(Z)-octadec-9-ene
CID 173078644
nonacos-6-ene
CID 25200821
(Z)-heptacos-11-ene
CID 56936074
(Z)-docos-9-ene
CID 11690102
(E)-hexadec-6-ene
CID 5352260
(E)-hexacos-10-ene
CID 22172169
(E)-nonacos-10-ene
CID 14367300

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[[(Z)-octadec-9-enyl]-sulfamoylamino]octadec-9-ene?
The IUPAC name of (Z)-1-[[(Z)-octadec-9-enyl]-sulfamoylamino]octadec-9-ene (CID 87620248) is (Z)-1-[[(Z)-octadec-9-enyl]-sulfamoylamino]octadec-9-ene.
What is the SMILES notation for (Z)-1-[[(Z)-octadec-9-enyl]-sulfamoylamino]octadec-9-ene?
The canonical SMILES for (Z)-1-[[(Z)-octadec-9-enyl]-sulfamoylamino]octadec-9-ene is CCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCCCC)S(N)(=O)=O.
What is the InChIKey of (Z)-1-[[(Z)-octadec-9-enyl]-sulfamoylamino]octadec-9-ene?
The InChIKey is DYFOEAIYVXJRIP-CLFAGFIQSA-N. The full InChI is InChI=1S/C36H72N2O2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(41(37,39)40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3,(H2,37,39,40)/b19-17-,20-18-.
What are the key properties of (Z)-1-[[(Z)-octadec-9-enyl]-sulfamoylamino]octadec-9-ene?
(Z)-1-[[(Z)-octadec-9-enyl]-sulfamoylamino]octadec-9-ene has a molecular weight of 597.05 g/mol, XLogP of 11.57, 33 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[[(Z)-octadec-9-enyl]-sulfamoylamino]octadec-9-ene is sourced from PubChem (CID 87620248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).