(Z)-4,4-diaminodocos-13-en-5-one

C22H44N2O — CID 175408915

IUPAC(Z)-4,4-diaminodocos-13-en-5-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(N)(N)CCC
InChIInChI=1S/C22H44N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)22(23,24)20-4-2/h11-12H,3-10,13-20,23-24H2,1-2H3/b12-11-
InChIKeyINZSQUGMXLRHKQ-QXMHVHEDSA-N
MW352.61 g/mol
LogP6.01
Rot. Bonds18

About (Z)-4,4-diaminodocos-13-en-5-one

(Z)-4,4-diaminodocos-13-en-5-one (PubChem CID 175408915) has the molecular formula C22H44N2O and a molecular weight of 352.61 g/mol. Its IUPAC name is (Z)-4,4-diaminodocos-13-en-5-one.

Molecular Properties

Compound Name(Z)-4,4-diaminodocos-13-en-5-one
PubChem CID175408915
Molecular FormulaC22H44N2O
Molecular Weight352.61 g/mol
Exact Mass352.35
IUPAC Name(Z)-4,4-diaminodocos-13-en-5-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(N)(N)CCC
InChIInChI=1S/C22H44N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)22(23,24)20-4-2/h11-12H,3-10,13-20,23-24H2,1-2H3/b12-11-
InChIKeyINZSQUGMXLRHKQ-QXMHVHEDSA-N
XLogP6.01
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.61
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 54450542
3-amino-1-hydroxy-3-(2-hydroxyethyl)henicos-12-en-4-one;hydrochloride
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2-amino-2-methyl-3-oxoicos-11-enoic acid
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(Z)-2-(2-aminoethyl)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enoic acid
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2,2-bis[(Z)-octadec-9-enoyl]hexanediamide
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octadec-9-enamide
CID 75990485
(Z)-tetratriacont-9-enamide
CID 86624387
octadec-8-enamide
CID 57212690
(E)-icos-11-enamide
CID 5365373
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Frequently Asked Questions

What is the IUPAC name of (Z)-4,4-diaminodocos-13-en-5-one?
The IUPAC name of (Z)-4,4-diaminodocos-13-en-5-one (CID 175408915) is (Z)-4,4-diaminodocos-13-en-5-one.
What is the SMILES notation for (Z)-4,4-diaminodocos-13-en-5-one?
The canonical SMILES for (Z)-4,4-diaminodocos-13-en-5-one is CCCCCCCC/C=C\CCCCCCCC(=O)C(N)(N)CCC.
What is the InChIKey of (Z)-4,4-diaminodocos-13-en-5-one?
The InChIKey is INZSQUGMXLRHKQ-QXMHVHEDSA-N. The full InChI is InChI=1S/C22H44N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)22(23,24)20-4-2/h11-12H,3-10,13-20,23-24H2,1-2H3/b12-11-.
What are the key properties of (Z)-4,4-diaminodocos-13-en-5-one?
(Z)-4,4-diaminodocos-13-en-5-one has a molecular weight of 352.61 g/mol, XLogP of 6.01, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4,4-diaminodocos-13-en-5-one is sourced from PubChem (CID 175408915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).