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

C110H216Cl2N2 — CID 139895297

IUPACbis([(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium) dichloride
SMILESCCCCCCCC/C=C\CCCCCCCCC([NH3+])(CCCCCCCC/C=C\CCCCCCCC)CCCCCCCC/C=C\CCCCCCCC.CCCCCCCC/C=C\CCCCCCCCC([NH3+])(CCCCCCCC/C=C\CCCCCCCC)CCCCCCCC/C=C\CCCCCCCC.[Cl-].[Cl-]
InChIInChI=1S/2C55H107N.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;;/h2*25-30H,4-24,31-54,56H2,1-3H3;2*1H/b2*28-25-,29-26-,30-27-;;
InChIKeyIQKWVIZINVJPRW-NIRLVOAZSA-N
MW1637.86 g/mol
LogP32.51
Rot. Bonds96

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

bis([(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium) dichloride (PubChem CID 139895297) has the molecular formula C110H216Cl2N2 and a molecular weight of 1637.86 g/mol. Its IUPAC name is bis([(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium) dichloride.

Molecular Properties

Compound Namebis([(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium) dichloride
PubChem CID139895297
Molecular FormulaC110H216Cl2N2
Molecular Weight1637.86 g/mol
Exact Mass1635.63
IUPAC Namebis([(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium) dichloride
SMILESCCCCCCCC/C=C\CCCCCCCCC([NH3+])(CCCCCCCC/C=C\CCCCCCCC)CCCCCCCC/C=C\CCCCCCCC.CCCCCCCC/C=C\CCCCCCCCC([NH3+])(CCCCCCCC/C=C\CCCCCCCC)CCCCCCCC/C=C\CCCCCCCC.[Cl-].[Cl-]
InChIInChI=1S/2C55H107N.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;;/h2*25-30H,4-24,31-54,56H2,1-3H3;2*1H/b2*28-25-,29-26-,30-27-;;
InChIKeyIQKWVIZINVJPRW-NIRLVOAZSA-N
XLogP32.51
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds96
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001637.86
LogP ≤ 532.51
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'}

Analyze bis([(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium) dichloride with MolForge

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Related Compounds

[(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium;19-octadecylheptatriacontan-19-ylazanium;dichloride
CID 139769370
17-hexadecyltritriacontan-17-ylazanium iodide
CID 170692960
(Z)-heptacos-11-ene
CID 56936074
(E)-hexadec-6-ene
CID 5352260
(Z)-docos-9-ene
CID 11690102
(E)-hexacos-10-ene
CID 22172169
(E)-nonacos-10-ene
CID 14367300
triacont-12-ene
CID 54535715
(Z)-octadec-6-ene
CID 5352239
(24Z)-hexatriaconta-9,24-diene
CID 173127472
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895

Frequently Asked Questions

What is the IUPAC name of bis([(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium) dichloride?
The IUPAC name of bis([(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium) dichloride (CID 139895297) is bis([(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium) dichloride.
What is the SMILES notation for bis([(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium) dichloride?
The canonical SMILES for bis([(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium) dichloride is CCCCCCCC/C=C\CCCCCCCCC([NH3+])(CCCCCCCC/C=C\CCCCCCCC)CCCCCCCC/C=C\CCCCCCCC.CCCCCCCC/C=C\CCCCCCCCC([NH3+])(CCCCCCCC/C=C\CCCCCCCC)CCCCCCCC/C=C\CCCCCCCC.[Cl-].[Cl-].
What is the InChIKey of bis([(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium) dichloride?
The InChIKey is IQKWVIZINVJPRW-NIRLVOAZSA-N. The full InChI is InChI=1S/2C55H107N.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;;/h2*25-30H,4-24,31-54,56H2,1-3H3;2*1H/b2*28-25-,29-26-,30-27-;;.
What are the key properties of bis([(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium) dichloride?
bis([(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium) dichloride has a molecular weight of 1637.86 g/mol, XLogP of 32.51, 96 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(9Z,28Z)-19-[(Z)-octadec-9-enyl]heptatriaconta-9,28-dien-19-yl]azanium) dichloride is sourced from PubChem (CID 139895297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).