(9Z,28Z)-19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione

C41H77NO2 — CID 87665388

IUPAC(9Z,28Z)-19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CC)(C(=O)CCCCCCC/C=C\CCCCCCCC)N(C)C
InChIInChI=1S/C41H77NO2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(43)41(8-3,42(4)5)40(44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h21-24H,6-20,25-38H2,1-5H3/b23-21-,24-22-
InChIKeyVTROITSGDDICNE-SXAUZNKPSA-N
MW616.07 g/mol
LogP12.91
Rot. Bonds34

About (9Z,28Z)-19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione

(9Z,28Z)-19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione (PubChem CID 87665388) has the molecular formula C41H77NO2 and a molecular weight of 616.07 g/mol. Its IUPAC name is (9Z,28Z)-19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione.

Molecular Properties

Compound Name(9Z,28Z)-19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione
PubChem CID87665388
Molecular FormulaC41H77NO2
Molecular Weight616.07 g/mol
Exact Mass615.60
IUPAC Name(9Z,28Z)-19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CC)(C(=O)CCCCCCC/C=C\CCCCCCCC)N(C)C
InChIInChI=1S/C41H77NO2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(43)41(8-3,42(4)5)40(44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h21-24H,6-20,25-38H2,1-5H3/b23-21-,24-22-
InChIKeyVTROITSGDDICNE-SXAUZNKPSA-N
XLogP12.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.07
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze (9Z,28Z)-19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione with MolForge

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Related Compounds

19-amino-19-methylheptatriaconta-9,28-diene-18,20-dione
CID 173351868
2-amino-2-methyl-3-oxoicos-11-enoic acid
CID 173291281
(Z)-N-methyl-N-[(Z)-octadec-9-enoyl]octadec-9-enamide
CID 87122840
(Z)-4,4-diaminodocos-13-en-5-one
CID 175408915
19-amino-19-(aminomethyl)heptatriaconta-9,28-diene-18,20-dione
CID 54450542
17-hexadecanoyl-17,18-dihydroxy-18-(hydroxymethyl)hexatriacont-27-ene-16,19-dione
CID 90865737
3-amino-1-hydroxy-3-(2-hydroxyethyl)henicos-12-en-4-one;hydrochloride
CID 173062748
(E)-triacont-15-ene-8,23-dione
CID 11849500
N,N-dimethylmethanamine;(Z)-octadec-9-enamide;dihydrochloride
CID 174573210
(Z)-N,N-di(tetradecanoyl)octadec-9-enamide
CID 175402772
zinc;(Z)-octadec-9-enoic acid;dibromide
CID 175148691
(Z)-heptadec-7-en-2-one
CID 90307080

Frequently Asked Questions

What is the IUPAC name of (9Z,28Z)-19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione?
The IUPAC name of (9Z,28Z)-19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione (CID 87665388) is (9Z,28Z)-19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione.
What is the SMILES notation for (9Z,28Z)-19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione?
The canonical SMILES for (9Z,28Z)-19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione is CCCCCCCC/C=C\CCCCCCCC(=O)C(CC)(C(=O)CCCCCCC/C=C\CCCCCCCC)N(C)C.
What is the InChIKey of (9Z,28Z)-19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione?
The InChIKey is VTROITSGDDICNE-SXAUZNKPSA-N. The full InChI is InChI=1S/C41H77NO2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(43)41(8-3,42(4)5)40(44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h21-24H,6-20,25-38H2,1-5H3/b23-21-,24-22-.
What are the key properties of (9Z,28Z)-19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione?
(9Z,28Z)-19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione has a molecular weight of 616.07 g/mol, XLogP of 12.91, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,28Z)-19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione is sourced from PubChem (CID 87665388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).