[(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium;19-octadecylheptatriacontan-19-ylazanium;dichloride

C110H222Cl2N2 — CID 139769370

IUPAC[(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium;19-octadecylheptatriacontan-19-ylazanium;dichloride
SMILESCCCCCCCC/C=C\CCCCCCCCC([NH3+])(CCCCCCCC/C=C\CCCCCCCC)CCCCCCCC/C=C\CCCCCCCC.CCCCCCCCCCCCCCCCCCC([NH3+])(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.[Cl-].[Cl-]
InChIInChI=1S/C55H113N.C55H107N.2ClH/c2*1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55(56,53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;;/h4-54,56H2,1-3H3;25-30H,4-24,31-54,56H2,1-3H3;2*1H/b;28-25-,29-26-,30-27-;;
InChIKeyNYULCYLAGBRHLB-YTKBPZIHSA-N
MW1643.91 g/mol
LogP33.18
Rot. Bonds99

About [(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium;19-octadecylheptatriacontan-19-ylazanium;dichloride

[(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium;19-octadecylheptatriacontan-19-ylazanium;dichloride (PubChem CID 139769370) has the molecular formula C110H222Cl2N2 and a molecular weight of 1643.91 g/mol. Its IUPAC name is [(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium;19-octadecylheptatriacontan-19-ylazanium;dichloride.

Molecular Properties

Compound Name[(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium;19-octadecylheptatriacontan-19-ylazanium;dichloride
PubChem CID139769370
Molecular FormulaC110H222Cl2N2
Molecular Weight1643.91 g/mol
Exact Mass1641.68
IUPAC Name[(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium;19-octadecylheptatriacontan-19-ylazanium;dichloride
SMILESCCCCCCCC/C=C\CCCCCCCCC([NH3+])(CCCCCCCC/C=C\CCCCCCCC)CCCCCCCC/C=C\CCCCCCCC.CCCCCCCCCCCCCCCCCCC([NH3+])(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.[Cl-].[Cl-]
InChIInChI=1S/C55H113N.C55H107N.2ClH/c2*1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55(56,53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;;/h4-54,56H2,1-3H3;25-30H,4-24,31-54,56H2,1-3H3;2*1H/b;28-25-,29-26-,30-27-;;
InChIKeyNYULCYLAGBRHLB-YTKBPZIHSA-N
XLogP33.18
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds99
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001643.91
LogP ≤ 533.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium;19-octadecylheptatriacontan-19-ylazanium;dichloride?
The IUPAC name of [(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium;19-octadecylheptatriacontan-19-ylazanium;dichloride (CID 139769370) is [(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium;19-octadecylheptatriacontan-19-ylazanium;dichloride.
What is the SMILES notation for [(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium;19-octadecylheptatriacontan-19-ylazanium;dichloride?
The canonical SMILES for [(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium;19-octadecylheptatriacontan-19-ylazanium;dichloride is CCCCCCCC/C=C\CCCCCCCCC([NH3+])(CCCCCCCC/C=C\CCCCCCCC)CCCCCCCC/C=C\CCCCCCCC.CCCCCCCCCCCCCCCCCCC([NH3+])(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.[Cl-].[Cl-].
What is the InChIKey of [(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium;19-octadecylheptatriacontan-19-ylazanium;dichloride?
The InChIKey is NYULCYLAGBRHLB-YTKBPZIHSA-N. The full InChI is InChI=1S/C55H113N.C55H107N.2ClH/c2*1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55(56,53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;;/h4-54,56H2,1-3H3;25-30H,4-24,31-54,56H2,1-3H3;2*1H/b;28-25-,29-26-,30-27-;;.
What are the key properties of [(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium;19-octadecylheptatriacontan-19-ylazanium;dichloride?
[(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium;19-octadecylheptatriacontan-19-ylazanium;dichloride has a molecular weight of 1643.91 g/mol, XLogP of 33.18, 99 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium;19-octadecylheptatriacontan-19-ylazanium;dichloride is sourced from PubChem (CID 139769370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).