(9Z,28Z)-19-pentylheptatriaconta-9,28-dienediamide

C42H80N2O2 — CID 141048473

IUPAC(9Z,28Z)-19-pentylheptatriaconta-9,28-dienediamide
SMILESCCCCCC(CCCCCCCC/C=C\CCCCCCCC(N)=O)CCCCCCCC/C=C\CCCCCCCC(N)=O
InChIInChI=1S/C42H80N2O2/c1-2-3-30-35-40(36-31-26-22-18-14-10-6-4-8-12-16-20-24-28-33-38-41(43)45)37-32-27-23-19-15-11-7-5-9-13-17-21-25-29-34-39-42(44)46/h4-5,8-9,40H,2-3,6-7,10-39H2,1H3,(H2,43,45)(H2,44,46)/b8-4-,9-5-
InChIKeyZMXREFHNYHRIOA-XEQVNJCQSA-N
MW645.11 g/mol
LogP12.97
Rot. Bonds38

About (9Z,28Z)-19-pentylheptatriaconta-9,28-dienediamide

(9Z,28Z)-19-pentylheptatriaconta-9,28-dienediamide (PubChem CID 141048473) has the molecular formula C42H80N2O2 and a molecular weight of 645.11 g/mol. Its IUPAC name is (9Z,28Z)-19-pentylheptatriaconta-9,28-dienediamide.

Molecular Properties

Compound Name(9Z,28Z)-19-pentylheptatriaconta-9,28-dienediamide
PubChem CID141048473
Molecular FormulaC42H80N2O2
Molecular Weight645.11 g/mol
Exact Mass644.62
IUPAC Name(9Z,28Z)-19-pentylheptatriaconta-9,28-dienediamide
SMILESCCCCCC(CCCCCCCC/C=C\CCCCCCCC(N)=O)CCCCCCCC/C=C\CCCCCCCC(N)=O
InChIInChI=1S/C42H80N2O2/c1-2-3-30-35-40(36-31-26-22-18-14-10-6-4-8-12-16-20-24-28-33-38-41(43)45)37-32-27-23-19-15-11-7-5-9-13-17-21-25-29-34-39-42(44)46/h4-5,8-9,40H,2-3,6-7,10-39H2,1H3,(H2,43,45)(H2,44,46)/b8-4-,9-5-
InChIKeyZMXREFHNYHRIOA-XEQVNJCQSA-N
XLogP12.97
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.11
LogP ≤ 512.97
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

(Z)-18-butyldocos-9-enamide
CID 135362896
octadec-9-enamide
CID 75990485
(Z)-tetratriacont-9-enamide
CID 86624387
(E)-icos-11-enamide
CID 5365373
octadec-8-enamide
CID 57212690
(Z)-tricos-15-enamide
CID 155109212
(Z)-(113C)octadec-9-enamide
CID 175811454
(Z)-octadec-9-enamide;platinum
CID 174872668
(Z)-octadec-9-enamide;hydrobromide
CID 146504042
indigane;(Z)-octadec-9-enamide
CID 174921402
ethanamine;(Z)-octadec-9-enamide
CID 174881781
mercury;(Z)-octadec-9-enamide;hydrochloride
CID 175499195

Frequently Asked Questions

What is the IUPAC name of (9Z,28Z)-19-pentylheptatriaconta-9,28-dienediamide?
The IUPAC name of (9Z,28Z)-19-pentylheptatriaconta-9,28-dienediamide (CID 141048473) is (9Z,28Z)-19-pentylheptatriaconta-9,28-dienediamide.
What is the SMILES notation for (9Z,28Z)-19-pentylheptatriaconta-9,28-dienediamide?
The canonical SMILES for (9Z,28Z)-19-pentylheptatriaconta-9,28-dienediamide is CCCCCC(CCCCCCCC/C=C\CCCCCCCC(N)=O)CCCCCCCC/C=C\CCCCCCCC(N)=O.
What is the InChIKey of (9Z,28Z)-19-pentylheptatriaconta-9,28-dienediamide?
The InChIKey is ZMXREFHNYHRIOA-XEQVNJCQSA-N. The full InChI is InChI=1S/C42H80N2O2/c1-2-3-30-35-40(36-31-26-22-18-14-10-6-4-8-12-16-20-24-28-33-38-41(43)45)37-32-27-23-19-15-11-7-5-9-13-17-21-25-29-34-39-42(44)46/h4-5,8-9,40H,2-3,6-7,10-39H2,1H3,(H2,43,45)(H2,44,46)/b8-4-,9-5-.
What are the key properties of (9Z,28Z)-19-pentylheptatriaconta-9,28-dienediamide?
(9Z,28Z)-19-pentylheptatriaconta-9,28-dienediamide has a molecular weight of 645.11 g/mol, XLogP of 12.97, 38 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,28Z)-19-pentylheptatriaconta-9,28-dienediamide is sourced from PubChem (CID 141048473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).