(9Z,28Z)-19-[[amino(hydroxy)amino]methyl]heptatriaconta-9,28-diene-18,20-dione

C38H72N2O3 — CID 161286409

IUPAC(9Z,28Z)-19-[[amino(hydroxy)amino]methyl]heptatriaconta-9,28-diene-18,20-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CN(N)O)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C38H72N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)36(35-40(39)43)38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,36,43H,3-16,21-35,39H2,1-2H3/b19-17-,20-18-
InChIKeyPNTVSAXEDQIBNM-CLFAGFIQSA-N
MW605.01 g/mol
LogP11.38
Rot. Bonds34

About (9Z,28Z)-19-[[amino(hydroxy)amino]methyl]heptatriaconta-9,28-diene-18,20-dione

(9Z,28Z)-19-[[amino(hydroxy)amino]methyl]heptatriaconta-9,28-diene-18,20-dione (PubChem CID 161286409) has the molecular formula C38H72N2O3 and a molecular weight of 605.01 g/mol. Its IUPAC name is (9Z,28Z)-19-[[amino(hydroxy)amino]methyl]heptatriaconta-9,28-diene-18,20-dione.

Molecular Properties

Compound Name(9Z,28Z)-19-[[amino(hydroxy)amino]methyl]heptatriaconta-9,28-diene-18,20-dione
PubChem CID161286409
Molecular FormulaC38H72N2O3
Molecular Weight605.01 g/mol
Exact Mass604.55
IUPAC Name(9Z,28Z)-19-[[amino(hydroxy)amino]methyl]heptatriaconta-9,28-diene-18,20-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CN(N)O)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C38H72N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)36(35-40(39)43)38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,36,43H,3-16,21-35,39H2,1-2H3/b19-17-,20-18-
InChIKeyPNTVSAXEDQIBNM-CLFAGFIQSA-N
XLogP11.38
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.01
LogP ≤ 511.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(9Z,28Z)-19-[(dimethylamino)methyl]heptatriaconta-9,28-diene-18,20-dione;sulfuric acid
CID 175302717
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid
CID 141153768
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704
(9Z,28Z)-19-(ethylaminomethyl)heptatriaconta-9,28-diene-18,20-dione
CID 175606175
23-[(dimethylamino)methyl]pentatetracontane-22,24-dione
CID 141463289
(Z)-N,N-di(tetradecanoyl)octadec-9-enamide
CID 175402772
(9Z,30Z)-19-tridecylnonatriaconta-9,30-diene-18,20,22-trione
CID 170167805
2-[(Z)-octadec-9-enoyl]decanedioic acid
CID 174792451
(Z)-2-hexadecyl-3-oxoicos-11-enoic acid;octadecanoic acid
CID 174849935
octadec-9-enamide
CID 75990485
(E)-icos-11-enamide
CID 5365373
(Z)-tetratriacont-9-enamide
CID 86624387

Frequently Asked Questions

What is the IUPAC name of (9Z,28Z)-19-[[amino(hydroxy)amino]methyl]heptatriaconta-9,28-diene-18,20-dione?
The IUPAC name of (9Z,28Z)-19-[[amino(hydroxy)amino]methyl]heptatriaconta-9,28-diene-18,20-dione (CID 161286409) is (9Z,28Z)-19-[[amino(hydroxy)amino]methyl]heptatriaconta-9,28-diene-18,20-dione.
What is the SMILES notation for (9Z,28Z)-19-[[amino(hydroxy)amino]methyl]heptatriaconta-9,28-diene-18,20-dione?
The canonical SMILES for (9Z,28Z)-19-[[amino(hydroxy)amino]methyl]heptatriaconta-9,28-diene-18,20-dione is CCCCCCCC/C=C\CCCCCCCC(=O)C(CN(N)O)C(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (9Z,28Z)-19-[[amino(hydroxy)amino]methyl]heptatriaconta-9,28-diene-18,20-dione?
The InChIKey is PNTVSAXEDQIBNM-CLFAGFIQSA-N. The full InChI is InChI=1S/C38H72N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)36(35-40(39)43)38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,36,43H,3-16,21-35,39H2,1-2H3/b19-17-,20-18-.
What are the key properties of (9Z,28Z)-19-[[amino(hydroxy)amino]methyl]heptatriaconta-9,28-diene-18,20-dione?
(9Z,28Z)-19-[[amino(hydroxy)amino]methyl]heptatriaconta-9,28-diene-18,20-dione has a molecular weight of 605.01 g/mol, XLogP of 11.38, 34 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,28Z)-19-[[amino(hydroxy)amino]methyl]heptatriaconta-9,28-diene-18,20-dione is sourced from PubChem (CID 161286409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).