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

C40H75NO3 — CID 87700952

IUPAC(9Z,28Z)-19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(C)(NCCO)C(=O)CCCCCCC/C=C\CCCCCCCC
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/b20-18-,21-19-
InChIKeyJEYOTOMEOJKWQC-AUYXYSRISA-N
MW618.04 g/mol
LogP11.54
Rot. Bonds35

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

(9Z,28Z)-19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione (PubChem CID 87700952) has the molecular formula C40H75NO3 and a molecular weight of 618.04 g/mol. Its IUPAC name is (9Z,28Z)-19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione.

Molecular Properties

Compound Name(9Z,28Z)-19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione
PubChem CID87700952
Molecular FormulaC40H75NO3
Molecular Weight618.04 g/mol
Exact Mass617.57
IUPAC Name(9Z,28Z)-19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(C)(NCCO)C(=O)CCCCCCC/C=C\CCCCCCCC
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/b20-18-,21-19-
InChIKeyJEYOTOMEOJKWQC-AUYXYSRISA-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
19-(2-Hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione
CID 91342217
(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

Frequently Asked Questions

What is the IUPAC name of (9Z,28Z)-19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione?
The IUPAC name of (9Z,28Z)-19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione (CID 87700952) is (9Z,28Z)-19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione.
What is the SMILES notation for (9Z,28Z)-19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione?
The canonical SMILES for (9Z,28Z)-19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione is CCCCCCCC/C=C\CCCCCCCC(=O)C(C)(NCCO)C(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (9Z,28Z)-19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione?
The InChIKey is JEYOTOMEOJKWQC-AUYXYSRISA-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/b20-18-,21-19-.
What are the key properties of (9Z,28Z)-19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione?
(9Z,28Z)-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 (9Z,28Z)-19-(2-hydroxyethylamino)-19-methylheptatriaconta-9,28-diene-18,20-dione is sourced from PubChem (CID 87700952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).