sodium;(Z)-2-amino-2-methyl-3-oxoicos-11-enoic acid;hydride;octadecan-1-amine

C39H79N2NaO3 — CID 174902182

IUPACsodium;(Z)-2-amino-2-methyl-3-oxoicos-11-enoic acid;hydride;octadecan-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(C)(N)C(=O)O.CCCCCCCCCCCCCCCCCCN.[H-].[Na+]
InChIInChI=1S/C21H39NO3.C18H39N.Na.H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(23)21(2,22)20(24)25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;;/h10-11H,3-9,12-18,22H2,1-2H3,(H,24,25);2-19H2,1H3;;/q;;+1;-1/b11-10-;;;
InChIKeyJUPHZOKXLKWMLF-RVVQQURLSA-N
MW647.06 g/mol
LogP8.72
Rot. Bonds33

About sodium;(Z)-2-amino-2-methyl-3-oxoicos-11-enoic acid;hydride;octadecan-1-amine

sodium;(Z)-2-amino-2-methyl-3-oxoicos-11-enoic acid;hydride;octadecan-1-amine (PubChem CID 174902182) has the molecular formula C39H79N2NaO3 and a molecular weight of 647.06 g/mol. Its IUPAC name is sodium;(Z)-2-amino-2-methyl-3-oxoicos-11-enoic acid;hydride;octadecan-1-amine.

Molecular Properties

Compound Namesodium;(Z)-2-amino-2-methyl-3-oxoicos-11-enoic acid;hydride;octadecan-1-amine
PubChem CID174902182
Molecular FormulaC39H79N2NaO3
Molecular Weight647.06 g/mol
Exact Mass646.60
IUPAC Namesodium;(Z)-2-amino-2-methyl-3-oxoicos-11-enoic acid;hydride;octadecan-1-amine
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(C)(N)C(=O)O.CCCCCCCCCCCCCCCCCCN.[H-].[Na+]
InChIInChI=1S/C21H39NO3.C18H39N.Na.H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(23)21(2,22)20(24)25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;;/h10-11H,3-9,12-18,22H2,1-2H3,(H,24,25);2-19H2,1H3;;/q;;+1;-1/b11-10-;;;
InChIKeyJUPHZOKXLKWMLF-RVVQQURLSA-N
XLogP8.72
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.06
LogP ≤ 58.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze sodium;(Z)-2-amino-2-methyl-3-oxoicos-11-enoic acid;hydride;octadecan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-methyl-3-oxoicos-11-enoic acid
CID 173291281
19-amino-19-methylheptatriaconta-9,28-diene-18,20-dione
CID 173351868
(Z)-octadec-9-enoic acid;tetradecan-1-amine
CID 173122543
dodecan-1-amine;octadec-9-enoic acid
CID 71446756
hexadecanoic acid;octadec-9-en-1-amine
CID 74935183
19-amino-19-(aminomethyl)heptatriaconta-9,28-diene-18,20-dione
CID 54450542
(Z)-2-(2-aminoethyl)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enoic acid
CID 87287702
bis(octadec-9-enoic acid);propane-1,3-diamine
CID 173374697
2-amino-2-(4-aminobutyl)-3-oxooctadecanoic acid
CID 22044528
(Z)-2-amino-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enoic acid
CID 162469658
2-amino-2-(3-aminopropyl)-3-oxotetradecanoic acid
CID 174507484
(Z)-4,4-diaminodocos-13-en-5-one
CID 175408915

Frequently Asked Questions

What is the IUPAC name of sodium;(Z)-2-amino-2-methyl-3-oxoicos-11-enoic acid;hydride;octadecan-1-amine?
The IUPAC name of sodium;(Z)-2-amino-2-methyl-3-oxoicos-11-enoic acid;hydride;octadecan-1-amine (CID 174902182) is sodium;(Z)-2-amino-2-methyl-3-oxoicos-11-enoic acid;hydride;octadecan-1-amine.
What is the SMILES notation for sodium;(Z)-2-amino-2-methyl-3-oxoicos-11-enoic acid;hydride;octadecan-1-amine?
The canonical SMILES for sodium;(Z)-2-amino-2-methyl-3-oxoicos-11-enoic acid;hydride;octadecan-1-amine is CCCCCCCC/C=C\CCCCCCCC(=O)C(C)(N)C(=O)O.CCCCCCCCCCCCCCCCCCN.[H-].[Na+].
What is the InChIKey of sodium;(Z)-2-amino-2-methyl-3-oxoicos-11-enoic acid;hydride;octadecan-1-amine?
The InChIKey is JUPHZOKXLKWMLF-RVVQQURLSA-N. The full InChI is InChI=1S/C21H39NO3.C18H39N.Na.H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(23)21(2,22)20(24)25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;;/h10-11H,3-9,12-18,22H2,1-2H3,(H,24,25);2-19H2,1H3;;/q;;+1;-1/b11-10-;;;.
What are the key properties of sodium;(Z)-2-amino-2-methyl-3-oxoicos-11-enoic acid;hydride;octadecan-1-amine?
sodium;(Z)-2-amino-2-methyl-3-oxoicos-11-enoic acid;hydride;octadecan-1-amine has a molecular weight of 647.06 g/mol, XLogP of 8.72, 33 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(Z)-2-amino-2-methyl-3-oxoicos-11-enoic acid;hydride;octadecan-1-amine is sourced from PubChem (CID 174902182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).