(Z)-1-(dimethylamino)-2-[(2-hydroxyethylamino)methyl]icos-11-en-3-one

C25H50N2O2 — CID 150948195

IUPAC(Z)-1-(dimethylamino)-2-[(2-hydroxyethylamino)methyl]icos-11-en-3-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CNCCO)CN(C)C
InChIInChI=1S/C25H50N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)24(23-27(2)3)22-26-20-21-28/h11-12,24,26,28H,4-10,13-23H2,1-3H3/b12-11-
InChIKeyLJNBOCZSCJVWQC-QXMHVHEDSA-N
MW410.69 g/mol
LogP5.35
Rot. Bonds22

About (Z)-1-(dimethylamino)-2-[(2-hydroxyethylamino)methyl]icos-11-en-3-one

(Z)-1-(dimethylamino)-2-[(2-hydroxyethylamino)methyl]icos-11-en-3-one (PubChem CID 150948195) has the molecular formula C25H50N2O2 and a molecular weight of 410.69 g/mol. Its IUPAC name is (Z)-1-(dimethylamino)-2-[(2-hydroxyethylamino)methyl]icos-11-en-3-one.

Molecular Properties

Compound Name(Z)-1-(dimethylamino)-2-[(2-hydroxyethylamino)methyl]icos-11-en-3-one
PubChem CID150948195
Molecular FormulaC25H50N2O2
Molecular Weight410.69 g/mol
Exact Mass410.39
IUPAC Name(Z)-1-(dimethylamino)-2-[(2-hydroxyethylamino)methyl]icos-11-en-3-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CNCCO)CN(C)C
InChIInChI=1S/C25H50N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)24(23-27(2)3)22-26-20-21-28/h11-12,24,26,28H,4-10,13-23H2,1-3H3/b12-11-
InChIKeyLJNBOCZSCJVWQC-QXMHVHEDSA-N
XLogP5.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.69
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-2-methyloctadec-9-enamide
CID 77985910
N-arachidonoylethylethanolamine
CID 129849158
19-Amino-19-[[2-hydroxyethyl(methyl)amino]methyl]heptatriaconta-9,28-diene-18,20-dione
CID 53923368
19-[(Dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione
CID 54237485
(Z,2R)-N-(2-hydroxyethyl)-2-methyloctadec-9-enamide
CID 71478240
(Z,2S)-N-(2-hydroxyethyl)-2-methyloctadec-9-enamide
CID 71478241
(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
(Z)-N-(2-hydroxyethyl)-2-methyloctadec-9-enamide
CID 87792645
(Z)-1-(dimethylamino)-2-[[2-[(Z)-octadec-9-enoxy]ethylamino]methyl]icos-11-en-3-one
CID 87865350
(9Z,29Z)-19-[(dimethylamino)methyl]-20-(1-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione
CID 88087577
(Z)-N-(2-hydroxyethyl)-11-methylheptadec-9-enamide
CID 88563755

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(dimethylamino)-2-[(2-hydroxyethylamino)methyl]icos-11-en-3-one?
The IUPAC name of (Z)-1-(dimethylamino)-2-[(2-hydroxyethylamino)methyl]icos-11-en-3-one (CID 150948195) is (Z)-1-(dimethylamino)-2-[(2-hydroxyethylamino)methyl]icos-11-en-3-one.
What is the SMILES notation for (Z)-1-(dimethylamino)-2-[(2-hydroxyethylamino)methyl]icos-11-en-3-one?
The canonical SMILES for (Z)-1-(dimethylamino)-2-[(2-hydroxyethylamino)methyl]icos-11-en-3-one is CCCCCCCC/C=C\CCCCCCCC(=O)C(CNCCO)CN(C)C.
What is the InChIKey of (Z)-1-(dimethylamino)-2-[(2-hydroxyethylamino)methyl]icos-11-en-3-one?
The InChIKey is LJNBOCZSCJVWQC-QXMHVHEDSA-N. The full InChI is InChI=1S/C25H50N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)24(23-27(2)3)22-26-20-21-28/h11-12,24,26,28H,4-10,13-23H2,1-3H3/b12-11-.
What are the key properties of (Z)-1-(dimethylamino)-2-[(2-hydroxyethylamino)methyl]icos-11-en-3-one?
(Z)-1-(dimethylamino)-2-[(2-hydroxyethylamino)methyl]icos-11-en-3-one has a molecular weight of 410.69 g/mol, XLogP of 5.35, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(dimethylamino)-2-[(2-hydroxyethylamino)methyl]icos-11-en-3-one is sourced from PubChem (CID 150948195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).