(9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione

C43H82N2O3 — CID 87289975

IUPAC(9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(NCCO)C(C)(C(=O)CCCCCCC/C=C\CCCCCCCC)N(C)C
InChIInChI=1S/C43H82N2O3/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(47)42(44-38-39-46)43(3,45(4)5)41(48)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42,44,46H,6-19,24-39H2,1-5H3/b22-20-,23-21-
InChIKeyXWFPKPHZZFUBTQ-YEUCEMRASA-N
MW675.14 g/mol
LogP11.47
Rot. Bonds37

About (9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione

(9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione (PubChem CID 87289975) has the molecular formula C43H82N2O3 and a molecular weight of 675.14 g/mol. Its IUPAC name is (9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione.

Molecular Properties

Compound Name(9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione
PubChem CID87289975
Molecular FormulaC43H82N2O3
Molecular Weight675.14 g/mol
Exact Mass674.63
IUPAC Name(9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(NCCO)C(C)(C(=O)CCCCCCC/C=C\CCCCCCCC)N(C)C
InChIInChI=1S/C43H82N2O3/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(47)42(44-38-39-46)43(3,45(4)5)41(48)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42,44,46H,6-19,24-39H2,1-5H3/b22-20-,23-21-
InChIKeyXWFPKPHZZFUBTQ-YEUCEMRASA-N
XLogP11.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.14
LogP ≤ 511.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione with MolForge

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Related Compounds

(9Z,28Z)-19-(dimethylamino)-19-ethylheptatriaconta-9,28-diene-18,20-dione
CID 87665388
azane;(9Z,29Z)-19,19,20-trimethyloctatriaconta-9,29-diene-18,21-dione
CID 174641729
(9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione
CID 170434122
11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione
CID 173393318
7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione
CID 173284622
N-(2-hydroxyethyl)docos-13-enamide;hydrochloride
CID 173237481
(9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione
CID 87720079
19-amino-19-methylheptatriaconta-9,28-diene-18,20-dione
CID 173351868
1,2-dihydroxytetracos-12-en-3-one
CID 172996301
3-amino-1-hydroxy-3-(2-hydroxyethyl)henicos-12-en-4-one;hydrochloride
CID 173062748
(Z,2S)-2-(dimethylamino)-3-oxoicos-11-enoic acid
CID 87401017
(13Z,16Z)-N-(2-hydroxyethyl)docosa-13,16-dienamide
CID 155521217

Frequently Asked Questions

What is the IUPAC name of (9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione?
The IUPAC name of (9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione (CID 87289975) is (9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione.
What is the SMILES notation for (9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione?
The canonical SMILES for (9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione is CCCCCCCC/C=C\CCCCCCCC(=O)C(NCCO)C(C)(C(=O)CCCCCCC/C=C\CCCCCCCC)N(C)C.
What is the InChIKey of (9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione?
The InChIKey is XWFPKPHZZFUBTQ-YEUCEMRASA-N. The full InChI is InChI=1S/C43H82N2O3/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(47)42(44-38-39-46)43(3,45(4)5)41(48)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42,44,46H,6-19,24-39H2,1-5H3/b22-20-,23-21-.
What are the key properties of (9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione?
(9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione has a molecular weight of 675.14 g/mol, XLogP of 11.47, 37 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,29Z)-19-(dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione is sourced from PubChem (CID 87289975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).