[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[4-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]cyclohexyl]-dimethylazanium

C38H54N4O4+2 — CID 10349072

IUPAC[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[4-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]cyclohexyl]-dimethylazanium
SMILESCc1ccc2c(c1)C(=O)N(CC(C)(C)C[N+](C)(C)C1CCC([N+](C)(C)CC(C)(C)CN3C(=O)c4ccc(C)cc4C3=O)CC1)C2=O
InChIInChI=1S/C38H54N4O4/c1-25-11-17-29-31(19-25)35(45)39(33(29)43)21-37(3,4)23-41(7,8)27-13-15-28(16-14-27)42(9,10)24-38(5,6)22-40-34(44)30-18-12-26(2)20-32(30)36(40)46/h11-12,17-20,27-28H,13-16,21-24H2,1-10H3/q+2
InChIKeyKWPRCECZYBWFFT-UHFFFAOYSA-N
MW630.87 g/mol
LogP5.71
Rot. Bonds10

About [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[4-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]cyclohexyl]-dimethylazanium

[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[4-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]cyclohexyl]-dimethylazanium (PubChem CID 10349072) has the molecular formula C38H54N4O4+2 and a molecular weight of 630.87 g/mol. Its IUPAC name is [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[4-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]cyclohexyl]-dimethylazanium.

Molecular Properties

Compound Name[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[4-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]cyclohexyl]-dimethylazanium
PubChem CID10349072
Molecular FormulaC38H54N4O4+2
Molecular Weight630.87 g/mol
Exact Mass630.41
IUPAC Name[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[4-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]cyclohexyl]-dimethylazanium
SMILESCc1ccc2c(c1)C(=O)N(CC(C)(C)C[N+](C)(C)C1CCC([N+](C)(C)CC(C)(C)CN3C(=O)c4ccc(C)cc4C3=O)CC1)C2=O
InChIInChI=1S/C38H54N4O4/c1-25-11-17-29-31(19-25)35(45)39(33(29)43)21-37(3,4)23-41(7,8)27-13-15-28(16-14-27)42(9,10)24-38(5,6)22-40-34(44)30-18-12-26(2)20-32(30)36(40)46/h11-12,17-20,27-28H,13-16,21-24H2,1-10H3/q+2
InChIKeyKWPRCECZYBWFFT-UHFFFAOYSA-N
XLogP5.71
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.87
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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]-[4-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]cyclohexyl]-dimethylazanium?
The IUPAC name of [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[4-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]cyclohexyl]-dimethylazanium (CID 10349072) is [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[4-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]cyclohexyl]-dimethylazanium.
What is the SMILES notation for [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[4-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]cyclohexyl]-dimethylazanium?
The canonical SMILES for [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[4-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]cyclohexyl]-dimethylazanium is Cc1ccc2c(c1)C(=O)N(CC(C)(C)C[N+](C)(C)C1CCC([N+](C)(C)CC(C)(C)CN3C(=O)c4ccc(C)cc4C3=O)CC1)C2=O.
What is the InChIKey of [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[4-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]cyclohexyl]-dimethylazanium?
The InChIKey is KWPRCECZYBWFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N4O4/c1-25-11-17-29-31(19-25)35(45)39(33(29)43)21-37(3,4)23-41(7,8)27-13-15-28(16-14-27)42(9,10)24-38(5,6)22-40-34(44)30-18-12-26(2)20-32(30)36(40)46/h11-12,17-20,27-28H,13-16,21-24H2,1-10H3/q+2.
What are the key properties of [2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[4-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]cyclohexyl]-dimethylazanium?
[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-[4-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]cyclohexyl]-dimethylazanium has a molecular weight of 630.87 g/mol, XLogP of 5.71, 10 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]-[4-[[2,2-dimethyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propyl]-dimethylazaniumyl]cyclohexyl]-dimethylazanium is sourced from PubChem (CID 10349072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).