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

C36H52N4O4+2 — CID 11828771

IUPAC[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[dimethyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]azaniumyl]hexyl]-dimethylazanium
SMILESCc1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3ccc(C)cc3C1=O)C2=O
InChIInChI=1S/C36H52N4O4/c1-26-14-16-28-30(22-26)34(43)37(32(28)41)18-13-21-39(5,6)19-11-9-10-12-20-40(7,8)25-36(3,4)24-38-33(42)29-17-15-27(2)23-31(29)35(38)44/h14-17,22-23H,9-13,18-21,24-25H2,1-8H3/q+2
InChIKeyRSROAIOJNNDQFH-UHFFFAOYSA-N
MW604.84 g/mol
LogP5.33
Rot. Bonds15

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

[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[dimethyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]azaniumyl]hexyl]-dimethylazanium (PubChem CID 11828771) has the molecular formula C36H52N4O4+2 and a molecular weight of 604.84 g/mol. Its IUPAC name is [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[dimethyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]azaniumyl]hexyl]-dimethylazanium.

Molecular Properties

Compound Name[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[dimethyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]azaniumyl]hexyl]-dimethylazanium
PubChem CID11828771
Molecular FormulaC36H52N4O4+2
Molecular Weight604.84 g/mol
Exact Mass604.40
IUPAC Name[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[dimethyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]azaniumyl]hexyl]-dimethylazanium
SMILESCc1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CC(C)(C)CN1C(=O)c3ccc(C)cc3C1=O)C2=O
InChIInChI=1S/C36H52N4O4/c1-26-14-16-28-30(22-26)34(43)37(32(28)41)18-13-21-39(5,6)19-11-9-10-12-20-40(7,8)25-36(3,4)24-38-33(42)29-17-15-27(2)23-31(29)35(38)44/h14-17,22-23H,9-13,18-21,24-25H2,1-8H3/q+2
InChIKeyRSROAIOJNNDQFH-UHFFFAOYSA-N
XLogP5.33
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.84
LogP ≤ 55.33
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-[dimethyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]azaniumyl]hexyl]-dimethylazanium?
The IUPAC name of [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[dimethyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]azaniumyl]hexyl]-dimethylazanium (CID 11828771) is [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[dimethyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]azaniumyl]hexyl]-dimethylazanium.
What is the SMILES notation for [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[dimethyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]azaniumyl]hexyl]-dimethylazanium?
The canonical SMILES for [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[dimethyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]azaniumyl]hexyl]-dimethylazanium is Cc1ccc2c(c1)C(=O)N(CCC[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-[dimethyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]azaniumyl]hexyl]-dimethylazanium?
The InChIKey is RSROAIOJNNDQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N4O4/c1-26-14-16-28-30(22-26)34(43)37(32(28)41)18-13-21-39(5,6)19-11-9-10-12-20-40(7,8)25-36(3,4)24-38-33(42)29-17-15-27(2)23-31(29)35(38)44/h14-17,22-23H,9-13,18-21,24-25H2,1-8H3/q+2.
What are the key properties of [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[dimethyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]azaniumyl]hexyl]-dimethylazanium?
[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[6-[dimethyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]azaniumyl]hexyl]-dimethylazanium has a molecular weight of 604.84 g/mol, XLogP of 5.33, 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-[dimethyl-[3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]azaniumyl]hexyl]-dimethylazanium is sourced from PubChem (CID 11828771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).