19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione

C40H75NO3 — CID 91342217

IUPAC19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(C)(NCCO)C(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C40H75NO3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(43)40(3,41-36-37-42)39(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,41-42H,4-17,22-37H2,1-3H3
InChIKeyJEYOTOMEOJKWQC-UHFFFAOYSA-N
MW618.04 g/mol
LogP11.54
Rot. Bonds35

About 19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione

19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione (PubChem CID 91342217) has the molecular formula C40H75NO3 and a molecular weight of 618.04 g/mol. Its IUPAC name is 19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione.

Molecular Properties

Compound Name19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione
PubChem CID91342217
Molecular FormulaC40H75NO3
Molecular Weight618.04 g/mol
Exact Mass617.57
IUPAC Name19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(C)(NCCO)C(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C40H75NO3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(43)40(3,41-36-37-42)39(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,41-42H,4-17,22-37H2,1-3H3
InChIKeyJEYOTOMEOJKWQC-UHFFFAOYSA-N
XLogP11.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.04
LogP ≤ 511.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

9-Dierucoyl spermine
CID 129709738
9-Diarachidonoyl spermine
CID 129866140
9-Dinervonoyl spermine
CID 129866145
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
(9Z,29Z)-19-[(dimethylamino)methyl]-20-(2-hydroxyethylamino)octatriaconta-9,29-diene-18,21-dione
CID 87061526
(Z)-2-[(Z)-hexadec-7-enyl]-N-(2-hydroxyethyl)-3-oxoicos-11-enamide
CID 117951353
(Z)-2-[(Z)-hexadec-7-enyl]-N-(1-hydroxybutan-2-yl)-3-oxoicos-11-enamide
CID 122549473
(Z)-2-[(Z)-hex-3-enyl]-N-(2-hydroxyethyl)-3-oxodec-7-enamide
CID 122549475
1-(4-Cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-2-(2-hydroxyethylamino)-2-methylpropan-1-one
CID 123985518
19-(Dimethylamino)-20-(2-hydroxyethylamino)-19-methyloctatriaconta-9,29-diene-18,21-dione
CID 124000572
bis(2-hydroxyethyl)-[(Z)-2-oxononadec-10-enyl]azanium chloride
CID 141051105

Frequently Asked Questions

What is the IUPAC name of 19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione?
The IUPAC name of 19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione (CID 91342217) is 19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione.
What is the SMILES notation for 19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione?
The canonical SMILES for 19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione is CCCCCCCCC=CCCCCCCCC(=O)C(C)(NCCO)C(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of 19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione?
The InChIKey is JEYOTOMEOJKWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H75NO3/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(43)40(3,41-36-37-42)39(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,41-42H,4-17,22-37H2,1-3H3.
What are the key properties of 19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione?
19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione has a molecular weight of 618.04 g/mol, XLogP of 11.54, 35 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione is sourced from PubChem (CID 91342217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).