[(9Z,28Z)-18,20-dioxoheptatriaconta-9,28-dien-19-yl]-methyl-propan-2-ylazanium chloride

C41H78ClNO2 — CID 156780724

IUPAC[(9Z,28Z)-18,20-dioxoheptatriaconta-9,28-dien-19-yl]-methyl-propan-2-ylazanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(C(=O)CCCCCCC/C=C\CCCCCCCC)[NH+](C)C(C)C.[Cl-]
InChIInChI=1S/C41H77NO2.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(43)41(42(5)38(3)4)40(44)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,38,41H,6-19,24-37H2,1-5H3;1H/b22-20-,23-21-;
InChIKeyJGSQTXXLBMZYEE-LQDDAWAPSA-N
MW652.53 g/mol
LogP8.50
Rot. Bonds34

About [(9Z,28Z)-18,20-dioxoheptatriaconta-9,28-dien-19-yl]-methyl-propan-2-ylazanium chloride

[(9Z,28Z)-18,20-dioxoheptatriaconta-9,28-dien-19-yl]-methyl-propan-2-ylazanium chloride (PubChem CID 156780724) has the molecular formula C41H78ClNO2 and a molecular weight of 652.53 g/mol. Its IUPAC name is [(9Z,28Z)-18,20-dioxoheptatriaconta-9,28-dien-19-yl]-methyl-propan-2-ylazanium chloride.

Molecular Properties

Compound Name[(9Z,28Z)-18,20-dioxoheptatriaconta-9,28-dien-19-yl]-methyl-propan-2-ylazanium chloride
PubChem CID156780724
Molecular FormulaC41H78ClNO2
Molecular Weight652.53 g/mol
Exact Mass651.57
IUPAC Name[(9Z,28Z)-18,20-dioxoheptatriaconta-9,28-dien-19-yl]-methyl-propan-2-ylazanium chloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(C(=O)CCCCCCC/C=C\CCCCCCCC)[NH+](C)C(C)C.[Cl-]
InChIInChI=1S/C41H77NO2.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(43)41(42(5)38(3)4)40(44)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,38,41H,6-19,24-37H2,1-5H3;1H/b22-20-,23-21-;
InChIKeyJGSQTXXLBMZYEE-LQDDAWAPSA-N
XLogP8.50
TPSA38.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.53
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

Analyze [(9Z,28Z)-18,20-dioxoheptatriaconta-9,28-dien-19-yl]-methyl-propan-2-ylazanium chloride with MolForge

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Related Compounds

16,18-dioxotritriacontan-17-yl-methyl-propan-2-ylazanium chloride
CID 156780729
(9Z,28Z)-19-acetylheptatriaconta-9,28-diene-18,20-dione
CID 87720079
(9Z,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione
CID 87602106
18,20-dioxoheptatriacontan-19-yl-ethyl-methylazanium chloride
CID 140579787
(7Z,11Z,15Z,19Z)-2-methylpentacosa-7,11,15,19-tetraen-3-one
CID 140679119
1,2-dihydroxytetracos-12-en-3-one
CID 172996301
tris((Z)-icos-9-enoic acid);yttrium
CID 155704235
(9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione
CID 170434122
(9Z,28Z)-19-(ethylaminomethyl)heptatriaconta-9,28-diene-18,20-dione
CID 175606175
(9Z,28Z)-19-[methyl(propan-2-yl)amino]heptatriaconta-9,28-diene-18,20-dione
CID 141268780
(E)-triacont-15-ene-8,23-dione
CID 11849500
2-dodecyl-3-oxotetracos-15-enoic acid
CID 173128704

Frequently Asked Questions

What is the IUPAC name of [(9Z,28Z)-18,20-dioxoheptatriaconta-9,28-dien-19-yl]-methyl-propan-2-ylazanium chloride?
The IUPAC name of [(9Z,28Z)-18,20-dioxoheptatriaconta-9,28-dien-19-yl]-methyl-propan-2-ylazanium chloride (CID 156780724) is [(9Z,28Z)-18,20-dioxoheptatriaconta-9,28-dien-19-yl]-methyl-propan-2-ylazanium chloride.
What is the SMILES notation for [(9Z,28Z)-18,20-dioxoheptatriaconta-9,28-dien-19-yl]-methyl-propan-2-ylazanium chloride?
The canonical SMILES for [(9Z,28Z)-18,20-dioxoheptatriaconta-9,28-dien-19-yl]-methyl-propan-2-ylazanium chloride is CCCCCCCC/C=C\CCCCCCCC(=O)C(C(=O)CCCCCCC/C=C\CCCCCCCC)[NH+](C)C(C)C.[Cl-].
What is the InChIKey of [(9Z,28Z)-18,20-dioxoheptatriaconta-9,28-dien-19-yl]-methyl-propan-2-ylazanium chloride?
The InChIKey is JGSQTXXLBMZYEE-LQDDAWAPSA-N. The full InChI is InChI=1S/C41H77NO2.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39(43)41(42(5)38(3)4)40(44)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,38,41H,6-19,24-37H2,1-5H3;1H/b22-20-,23-21-;.
What are the key properties of [(9Z,28Z)-18,20-dioxoheptatriaconta-9,28-dien-19-yl]-methyl-propan-2-ylazanium chloride?
[(9Z,28Z)-18,20-dioxoheptatriaconta-9,28-dien-19-yl]-methyl-propan-2-ylazanium chloride has a molecular weight of 652.53 g/mol, XLogP of 8.50, 34 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,28Z)-18,20-dioxoheptatriaconta-9,28-dien-19-yl]-methyl-propan-2-ylazanium chloride is sourced from PubChem (CID 156780724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).