[2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-[6-[[2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium

C44H54N6O8+2 — CID 46887656

IUPAC[2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-[6-[[2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium
SMILESCC(C)(CN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O
InChIInChI=1S/C44H54N6O8/c1-43(2,25-45-39(51)31-17-13-15-29-35(47(55)56)21-19-33(37(29)31)41(45)53)27-49(5,6)23-11-9-10-12-24-50(7,8)28-44(3,4)26-46-40(52)32-18-14-16-30-36(48(57)58)22-20-34(38(30)32)42(46)54/h13-22H,9-12,23-28H2,1-8H3/q+2
InChIKeyTWIYTIDVJWYGMP-UHFFFAOYSA-N
MW794.95 g/mol
LogP7.47
Rot. Bonds17

About [2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-[6-[[2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium

[2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-[6-[[2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium (PubChem CID 46887656) has the molecular formula C44H54N6O8+2 and a molecular weight of 794.95 g/mol. Its IUPAC name is [2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-[6-[[2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium.

Molecular Properties

Compound Name[2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-[6-[[2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium
PubChem CID46887656
Molecular FormulaC44H54N6O8+2
Molecular Weight794.95 g/mol
Exact Mass794.40
IUPAC Name[2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-[6-[[2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium
SMILESCC(C)(CN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O
InChIInChI=1S/C44H54N6O8/c1-43(2,25-45-39(51)31-17-13-15-29-35(47(55)56)21-19-33(37(29)31)41(45)53)27-49(5,6)23-11-9-10-12-24-50(7,8)28-44(3,4)26-46-40(52)32-18-14-16-30-36(48(57)58)22-20-34(38(30)32)42(46)54/h13-22H,9-12,23-28H2,1-8H3/q+2
InChIKeyTWIYTIDVJWYGMP-UHFFFAOYSA-N
XLogP7.47
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.95
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-[6-[[2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-[6-[[2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium?
The IUPAC name of [2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-[6-[[2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium (CID 46887656) is [2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-[6-[[2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium.
What is the SMILES notation for [2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-[6-[[2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium?
The canonical SMILES for [2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-[6-[[2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium is CC(C)(CN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O.
What is the InChIKey of [2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-[6-[[2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium?
The InChIKey is TWIYTIDVJWYGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N6O8/c1-43(2,25-45-39(51)31-17-13-15-29-35(47(55)56)21-19-33(37(29)31)41(45)53)27-49(5,6)23-11-9-10-12-24-50(7,8)28-44(3,4)26-46-40(52)32-18-14-16-30-36(48(57)58)22-20-34(38(30)32)42(46)54/h13-22H,9-12,23-28H2,1-8H3/q+2.
What are the key properties of [2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-[6-[[2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium?
[2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-[6-[[2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium has a molecular weight of 794.95 g/mol, XLogP of 7.47, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-[6-[[2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium is sourced from PubChem (CID 46887656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).