3-[(1Z)-1-benzylidene-3-oxoisoindol-2-yl]propyl-[6-[3-[(1E)-1-benzylidene-3-oxoisoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium

C46H56N4O2+2 — CID 10055492

IUPAC3-[(1Z)-1-benzylidene-3-oxoisoindol-2-yl]propyl-[6-[3-[(1E)-1-benzylidene-3-oxoisoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium
SMILESC[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2/C1=C\c1ccccc1)CCCN1C(=O)c2ccccc2/C1=C/c1ccccc1
InChIInChI=1S/C46H56N4O2/c1-49(2,33-19-29-47-43(35-37-21-9-7-10-22-37)39-25-13-15-27-41(39)45(47)51)31-17-5-6-18-32-50(3,4)34-20-30-48-44(36-38-23-11-8-12-24-38)40-26-14-16-28-42(40)46(48)52/h7-16,21-28,35-36H,5-6,17-20,29-34H2,1-4H3/q+2/b43-35-,44-36+
InChIKeyICRGOSHVMLLJOQ-ZZIWQRSESA-N
MW696.98 g/mol
LogP8.79
Rot. Bonds17

About 3-[(1Z)-1-benzylidene-3-oxoisoindol-2-yl]propyl-[6-[3-[(1E)-1-benzylidene-3-oxoisoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium

3-[(1Z)-1-benzylidene-3-oxoisoindol-2-yl]propyl-[6-[3-[(1E)-1-benzylidene-3-oxoisoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium (PubChem CID 10055492) has the molecular formula C46H56N4O2+2 and a molecular weight of 696.98 g/mol. Its IUPAC name is 3-[(1Z)-1-benzylidene-3-oxoisoindol-2-yl]propyl-[6-[3-[(1E)-1-benzylidene-3-oxoisoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium.

Molecular Properties

Compound Name3-[(1Z)-1-benzylidene-3-oxoisoindol-2-yl]propyl-[6-[3-[(1E)-1-benzylidene-3-oxoisoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium
PubChem CID10055492
Molecular FormulaC46H56N4O2+2
Molecular Weight696.98 g/mol
Exact Mass696.44
IUPAC Name3-[(1Z)-1-benzylidene-3-oxoisoindol-2-yl]propyl-[6-[3-[(1E)-1-benzylidene-3-oxoisoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium
SMILESC[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2/C1=C\c1ccccc1)CCCN1C(=O)c2ccccc2/C1=C/c1ccccc1
InChIInChI=1S/C46H56N4O2/c1-49(2,33-19-29-47-43(35-37-21-9-7-10-22-37)39-25-13-15-27-41(39)45(47)51)31-17-5-6-18-32-50(3,4)34-20-30-48-44(36-38-23-11-8-12-24-38)40-26-14-16-28-42(40)46(48)52/h7-16,21-28,35-36H,5-6,17-20,29-34H2,1-4H3/q+2/b43-35-,44-36+
InChIKeyICRGOSHVMLLJOQ-ZZIWQRSESA-N
XLogP8.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.98
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1Z)-1-benzylidene-3-oxoisoindol-2-yl]propyl-[6-[3-[(1E)-1-benzylidene-3-oxoisoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium?
The IUPAC name of 3-[(1Z)-1-benzylidene-3-oxoisoindol-2-yl]propyl-[6-[3-[(1E)-1-benzylidene-3-oxoisoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium (CID 10055492) is 3-[(1Z)-1-benzylidene-3-oxoisoindol-2-yl]propyl-[6-[3-[(1E)-1-benzylidene-3-oxoisoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium.
What is the SMILES notation for 3-[(1Z)-1-benzylidene-3-oxoisoindol-2-yl]propyl-[6-[3-[(1E)-1-benzylidene-3-oxoisoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium?
The canonical SMILES for 3-[(1Z)-1-benzylidene-3-oxoisoindol-2-yl]propyl-[6-[3-[(1E)-1-benzylidene-3-oxoisoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium is C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2/C1=C\c1ccccc1)CCCN1C(=O)c2ccccc2/C1=C/c1ccccc1.
What is the InChIKey of 3-[(1Z)-1-benzylidene-3-oxoisoindol-2-yl]propyl-[6-[3-[(1E)-1-benzylidene-3-oxoisoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium?
The InChIKey is ICRGOSHVMLLJOQ-ZZIWQRSESA-N. The full InChI is InChI=1S/C46H56N4O2/c1-49(2,33-19-29-47-43(35-37-21-9-7-10-22-37)39-25-13-15-27-41(39)45(47)51)31-17-5-6-18-32-50(3,4)34-20-30-48-44(36-38-23-11-8-12-24-38)40-26-14-16-28-42(40)46(48)52/h7-16,21-28,35-36H,5-6,17-20,29-34H2,1-4H3/q+2/b43-35-,44-36+.
What are the key properties of 3-[(1Z)-1-benzylidene-3-oxoisoindol-2-yl]propyl-[6-[3-[(1E)-1-benzylidene-3-oxoisoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium?
3-[(1Z)-1-benzylidene-3-oxoisoindol-2-yl]propyl-[6-[3-[(1E)-1-benzylidene-3-oxoisoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium has a molecular weight of 696.98 g/mol, XLogP of 8.79, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-1-benzylidene-3-oxoisoindol-2-yl]propyl-[6-[3-[(1E)-1-benzylidene-3-oxoisoindol-2-yl]propyl-dimethylazaniumyl]hexyl]-dimethylazanium is sourced from PubChem (CID 10055492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).