19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione

C43H82N2O3 — CID 54237485

IUPAC19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(CN(C)C)C(NCCO)C(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C43H82N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(47)40(39-45(3)4)43(44-37-38-46)42(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,40,43-44,46H,5-18,23-39H2,1-4H3
InChIKeyQNPBWACMHMATDF-UHFFFAOYSA-N
MW675.14 g/mol
LogP11.33
Rot. Bonds38

About 19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione

19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione (PubChem CID 54237485) has the molecular formula C43H82N2O3 and a molecular weight of 675.14 g/mol. Its IUPAC name is 19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione.

Molecular Properties

Compound Name19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione
PubChem CID54237485
Molecular FormulaC43H82N2O3
Molecular Weight675.14 g/mol
Exact Mass674.63
IUPAC Name19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(CN(C)C)C(NCCO)C(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C43H82N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(47)40(39-45(3)4)43(44-37-38-46)42(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,40,43-44,46H,5-18,23-39H2,1-4H3
InChIKeyQNPBWACMHMATDF-UHFFFAOYSA-N
XLogP11.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.14
LogP ≤ 511.33
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 19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

17-[(Dimethylamino)methyl]-18-(2-hydroxyethylamino)tetratriacontane-16,19-dione
CID 19378405
19-Amino-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione
CID 53923368
[(E)-6-hydroxy-7-methyl-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]-4-oxoundec-9-en-5-yl]-methylazanide
CID 58003073
(E)-6-hydroxy-7-methyl-5-(methylamino)-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]undec-9-en-4-one
CID 58003074
(4S,10S,17S)-10-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-11,17-dimethyl-4-propan-2-yl-1,5,11-triazacycloheptadecane-3,9,16-trione
CID 58333048
(4S,10S,17S)-11,17-dimethyl-4-propan-2-yl-10-[(E,2R)-8,8,8-trideuterio-1-hydroxy-2-methyloct-4-enyl]-1,5,11-triazacycloheptadecane-3,9,16-trione
CID 58333049
trans-(4S,10S)-10-[(E,2R)-7,7-dideuterio-1-hydroxy-2-methylhept-4-enyl]-11,17-dimethyl-4-propan-2-yl-1,5,11-triazacycloheptadecane-3,9,16-trione
CID 58333065
(E,5R,6R)-5-hydroxy-6-methyl-4-[methyl-[(3S)-5-methyl-3-(methylamino)-2-oxohexyl]amino]dec-8-en-3-one
CID 58922339
(E,4S,5R,6R)-5-hydroxy-6-methyl-4-[methyl-[(3S)-5-methyl-3-(methylamino)-2-oxohexyl]amino]dec-8-en-3-one
CID 59346295
(9Z,29Z)-19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione
CID 87061526
[(9Z,29Z)-20-[(dimethylamino)methyl]-18,21-dioxooctatriaconta-9,29-dien-19-yl]-(2-hydroxyethyl)azanium acetate
CID 87658864
(9Z,29Z)-19-[(dimethylamino)methyl]-20-(1-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione
CID 88087577

Frequently Asked Questions

What is the IUPAC name of 19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione?
The IUPAC name of 19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione (CID 54237485) is 19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione.
What is the SMILES notation for 19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione?
The canonical SMILES for 19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione is CCCCCCCCC=CCCCCCCCC(=O)C(CN(C)C)C(NCCO)C(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of 19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione?
The InChIKey is QNPBWACMHMATDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H82N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(47)40(39-45(3)4)43(44-37-38-46)42(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,40,43-44,46H,5-18,23-39H2,1-4H3.
What are the key properties of 19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione?
19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione has a molecular weight of 675.14 g/mol, XLogP of 11.33, 38 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione is sourced from PubChem (CID 54237485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).