[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium

C38H56N4O4+2 — CID 10009225

IUPAC[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium
SMILESCc1ccc2c(c1)C(=O)N(CC(C)(C)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3ccc(C)cc3C1=O)C2=O
InChIInChI=1S/C38H56N4O4/c1-27-15-17-29-31(21-27)35(45)39(33(29)43)23-37(3,4)25-41(7,8)19-13-11-12-14-20-42(9,10)26-38(5,6)24-40-34(44)30-18-16-28(2)22-32(30)36(40)46/h15-18,21-22H,11-14,19-20,23-26H2,1-10H3/q+2
InChIKeyQPIAZTAFPPGCSB-UHFFFAOYSA-N
MW632.89 g/mol
LogP5.96
Rot. Bonds15

About [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium

[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium (PubChem CID 10009225) has the molecular formula C38H56N4O4+2 and a molecular weight of 632.89 g/mol. Its IUPAC name is [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium.

Molecular Properties

Compound Name[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium
PubChem CID10009225
Molecular FormulaC38H56N4O4+2
Molecular Weight632.89 g/mol
Exact Mass632.43
IUPAC Name[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium
SMILESCc1ccc2c(c1)C(=O)N(CC(C)(C)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3ccc(C)cc3C1=O)C2=O
InChIInChI=1S/C38H56N4O4/c1-27-15-17-29-31(21-27)35(45)39(33(29)43)23-37(3,4)25-41(7,8)19-13-11-12-14-20-42(9,10)26-38(5,6)24-40-34(44)30-18-16-28(2)22-32(30)36(40)46/h15-18,21-22H,11-14,19-20,23-26H2,1-10H3/q+2
InChIKeyQPIAZTAFPPGCSB-UHFFFAOYSA-N
XLogP5.96
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.89
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium?
The IUPAC name of [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium (CID 10009225) is [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium.
What is the SMILES notation for [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium?
The canonical SMILES for [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium is Cc1ccc2c(c1)C(=O)N(CC(C)(C)C[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3ccc(C)cc3C1=O)C2=O.
What is the InChIKey of [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium?
The InChIKey is QPIAZTAFPPGCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N4O4/c1-27-15-17-29-31(21-27)35(45)39(33(29)43)23-37(3,4)25-41(7,8)19-13-11-12-14-20-42(9,10)26-38(5,6)24-40-34(44)30-18-16-28(2)22-32(30)36(40)46/h15-18,21-22H,11-14,19-20,23-26H2,1-10H3/q+2.
What are the key properties of [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium?
[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium has a molecular weight of 632.89 g/mol, XLogP of 5.96, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium is sourced from PubChem (CID 10009225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).