heptatriaconta-9,12,25,28-tetraenediamide

C37H66N2O2 — CID 154187991

IUPACheptatriaconta-9,12,25,28-tetraenediamide
SMILESNC(=O)CCCCCCCC=CCC=CCCCCCCCCCCCC=CCC=CCCCCCCCC(N)=O
InChIInChI=1S/C37H66N2O2/c38-36(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(39)41/h12-15,18-21H,1-11,16-17,22-35H2,(H2,38,40)(H2,39,41)
InChIKeyHPHIGVVGYYBNPG-UHFFFAOYSA-N
MW570.95 g/mol
LogP10.71
Rot. Bonds32

About heptatriaconta-9,12,25,28-tetraenediamide

heptatriaconta-9,12,25,28-tetraenediamide (PubChem CID 154187991) has the molecular formula C37H66N2O2 and a molecular weight of 570.95 g/mol. Its IUPAC name is heptatriaconta-9,12,25,28-tetraenediamide.

Molecular Properties

Compound Nameheptatriaconta-9,12,25,28-tetraenediamide
PubChem CID154187991
Molecular FormulaC37H66N2O2
Molecular Weight570.95 g/mol
Exact Mass570.51
IUPAC Nameheptatriaconta-9,12,25,28-tetraenediamide
SMILESNC(=O)CCCCCCCC=CCC=CCCCCCCCCCCCC=CCC=CCCCCCCCC(N)=O
InChIInChI=1S/C37H66N2O2/c38-36(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(39)41/h12-15,18-21H,1-11,16-17,22-35H2,(H2,38,40)(H2,39,41)
InChIKeyHPHIGVVGYYBNPG-UHFFFAOYSA-N
XLogP10.71
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.95
LogP ≤ 510.71
H-Bond Donors ≤ 52
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

octatriaconta-9,12,26,29-tetraenediamide
CID 154085850
(E)-hexadec-8-enediamide
CID 21140246
hentetraconta-10,31-dienediamide
CID 175604494
dopentaconta-13,39-dienediamide
CID 154089546
(9Z,12Z)-18-amino-18-oxooctadeca-9,12-dienoic acid
CID 87384657
icosa-8,12-dienediamide
CID 154110661
tricosa-7,10,18-trienamide
CID 90687362
octadec-15-enamide
CID 54276805
(E)-icos-11-enamide
CID 5365373
octadec-8-enamide
CID 57212690
(Z)-tetratriacont-9-enamide
CID 86624387
(Z)-tricos-15-enamide
CID 155109212

Frequently Asked Questions

What is the IUPAC name of heptatriaconta-9,12,25,28-tetraenediamide?
The IUPAC name of heptatriaconta-9,12,25,28-tetraenediamide (CID 154187991) is heptatriaconta-9,12,25,28-tetraenediamide.
What is the SMILES notation for heptatriaconta-9,12,25,28-tetraenediamide?
The canonical SMILES for heptatriaconta-9,12,25,28-tetraenediamide is NC(=O)CCCCCCCC=CCC=CCCCCCCCCCCCC=CCC=CCCCCCCCC(N)=O.
What is the InChIKey of heptatriaconta-9,12,25,28-tetraenediamide?
The InChIKey is HPHIGVVGYYBNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66N2O2/c38-36(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(39)41/h12-15,18-21H,1-11,16-17,22-35H2,(H2,38,40)(H2,39,41).
What are the key properties of heptatriaconta-9,12,25,28-tetraenediamide?
heptatriaconta-9,12,25,28-tetraenediamide has a molecular weight of 570.95 g/mol, XLogP of 10.71, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptatriaconta-9,12,25,28-tetraenediamide is sourced from PubChem (CID 154187991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).