19-amino-19-(aminomethyl)heptatriaconta-9,28-diene-18,20-dione

C38H72N2O2 — CID 54450542

IUPAC19-amino-19-(aminomethyl)heptatriaconta-9,28-diene-18,20-dione
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(N)(CN)C(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C38H72N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(41)38(40,35-39)37(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-35,39-40H2,1-2H3
InChIKeyWUQYBJLJEDTHSI-UHFFFAOYSA-N
MW589.01 g/mol
LogP10.86
Rot. Bonds33

About 19-amino-19-(aminomethyl)heptatriaconta-9,28-diene-18,20-dione

19-amino-19-(aminomethyl)heptatriaconta-9,28-diene-18,20-dione (PubChem CID 54450542) has the molecular formula C38H72N2O2 and a molecular weight of 589.01 g/mol. Its IUPAC name is 19-amino-19-(aminomethyl)heptatriaconta-9,28-diene-18,20-dione.

Molecular Properties

Compound Name19-amino-19-(aminomethyl)heptatriaconta-9,28-diene-18,20-dione
PubChem CID54450542
Molecular FormulaC38H72N2O2
Molecular Weight589.01 g/mol
Exact Mass588.56
IUPAC Name19-amino-19-(aminomethyl)heptatriaconta-9,28-diene-18,20-dione
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(N)(CN)C(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C38H72N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(41)38(40,35-39)37(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-35,39-40H2,1-2H3
InChIKeyWUQYBJLJEDTHSI-UHFFFAOYSA-N
XLogP10.86
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.01
LogP ≤ 510.86
H-Bond Donors ≤ 52
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'}

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Related Compounds

19-amino-19-methylheptatriaconta-9,28-diene-18,20-dione
CID 173351868
(Z)-4,4-diaminodocos-13-en-5-one
CID 175408915
2-amino-2-methyl-3-oxoicos-11-enoic acid
CID 173291281
(Z)-2-amino-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enoic acid
CID 162469658
3-amino-1-hydroxy-3-(2-hydroxyethyl)henicos-12-en-4-one;hydrochloride
CID 173062748
(9Z,30Z)-19,19-bis(aminomethyl)nonatriaconta-9,30-diene-18,22-dione
CID 174702931
ethanamine;(Z)-octadec-9-enamide
CID 174881781
(E)-icos-11-enamide
CID 5365373
octadec-9-enamide
CID 75990485
(Z)-tetratriacont-9-enamide
CID 86624387
octadec-8-enamide
CID 57212690
(Z)-tricos-15-enamide
CID 155109212

Frequently Asked Questions

What is the IUPAC name of 19-amino-19-(aminomethyl)heptatriaconta-9,28-diene-18,20-dione?
The IUPAC name of 19-amino-19-(aminomethyl)heptatriaconta-9,28-diene-18,20-dione (CID 54450542) is 19-amino-19-(aminomethyl)heptatriaconta-9,28-diene-18,20-dione.
What is the SMILES notation for 19-amino-19-(aminomethyl)heptatriaconta-9,28-diene-18,20-dione?
The canonical SMILES for 19-amino-19-(aminomethyl)heptatriaconta-9,28-diene-18,20-dione is CCCCCCCCC=CCCCCCCCC(=O)C(N)(CN)C(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of 19-amino-19-(aminomethyl)heptatriaconta-9,28-diene-18,20-dione?
The InChIKey is WUQYBJLJEDTHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(41)38(40,35-39)37(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-35,39-40H2,1-2H3.
What are the key properties of 19-amino-19-(aminomethyl)heptatriaconta-9,28-diene-18,20-dione?
19-amino-19-(aminomethyl)heptatriaconta-9,28-diene-18,20-dione has a molecular weight of 589.01 g/mol, XLogP of 10.86, 33 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-amino-19-(aminomethyl)heptatriaconta-9,28-diene-18,20-dione is sourced from PubChem (CID 54450542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).