N-hexadecyloctadec-9-enamide;sulfuric acid

C34H69NO5S — CID 173436685

IUPACN-hexadecyloctadec-9-enamide;sulfuric acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCCCCCCCCCCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C34H67NO.H2O4S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(36)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;1-5(2,3)4/h17,19H,3-16,18,20-33H2,1-2H3,(H,35,36);(H2,1,2,3,4)
InChIKeyMYKJYMLWIXUOQN-UHFFFAOYSA-N
MW604.00 g/mol
LogP10.97
Rot. Bonds30

About N-hexadecyloctadec-9-enamide;sulfuric acid

N-hexadecyloctadec-9-enamide;sulfuric acid (PubChem CID 173436685) has the molecular formula C34H69NO5S and a molecular weight of 604.00 g/mol. Its IUPAC name is N-hexadecyloctadec-9-enamide;sulfuric acid.

Molecular Properties

Compound NameN-hexadecyloctadec-9-enamide;sulfuric acid
PubChem CID173436685
Molecular FormulaC34H69NO5S
Molecular Weight604.00 g/mol
Exact Mass603.49
IUPAC NameN-hexadecyloctadec-9-enamide;sulfuric acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCCCCCCCCCCCCCCCC.O=S(=O)(O)O
InChIInChI=1S/C34H67NO.H2O4S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(36)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;1-5(2,3)4/h17,19H,3-16,18,20-33H2,1-2H3,(H,35,36);(H2,1,2,3,4)
InChIKeyMYKJYMLWIXUOQN-UHFFFAOYSA-N
XLogP10.97
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.00
LogP ≤ 510.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
N-hexyloctadec-9-enamide
CID 57210632
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
(Z)-N-dodecyldocos-13-enamide
CID 87733981
N-[18-[2-(octadec-9-enoylamino)ethylamino]-18-oxooctadec-9-enyl]docos-13-enamide
CID 123913182
(Z)-N-[3-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide
CID 87571008
(Z)-N-butyloctadec-9-enamide
CID 6436496
4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid
CID 101284550

Frequently Asked Questions

What is the IUPAC name of N-hexadecyloctadec-9-enamide;sulfuric acid?
The IUPAC name of N-hexadecyloctadec-9-enamide;sulfuric acid (CID 173436685) is N-hexadecyloctadec-9-enamide;sulfuric acid.
What is the SMILES notation for N-hexadecyloctadec-9-enamide;sulfuric acid?
The canonical SMILES for N-hexadecyloctadec-9-enamide;sulfuric acid is CCCCCCCCC=CCCCCCCCC(=O)NCCCCCCCCCCCCCCCC.O=S(=O)(O)O.
What is the InChIKey of N-hexadecyloctadec-9-enamide;sulfuric acid?
The InChIKey is MYKJYMLWIXUOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67NO.H2O4S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(36)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;1-5(2,3)4/h17,19H,3-16,18,20-33H2,1-2H3,(H,35,36);(H2,1,2,3,4).
What are the key properties of N-hexadecyloctadec-9-enamide;sulfuric acid?
N-hexadecyloctadec-9-enamide;sulfuric acid has a molecular weight of 604.00 g/mol, XLogP of 10.97, 30 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexadecyloctadec-9-enamide;sulfuric acid is sourced from PubChem (CID 173436685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).