1,8,8-trimethyl-4-(2-methylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene

C26H35N2+ — CID 134840819

IUPAC1,8,8-trimethyl-4-(2-methylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene
SMILESCc1cc(C)c(C[N+]2=CN(c3ccccc3C)C3CCC2(C)C3(C)C)c(C)c1
InChIInChI=1S/C26H35N2/c1-18-14-20(3)22(21(4)15-18)16-27-17-28(23-11-9-8-10-19(23)2)24-12-13-26(27,7)25(24,5)6/h8-11,14-15,17,24H,12-13,16H2,1-7H3/q+1
InChIKeyGNQXPXDVBUFFOZ-UHFFFAOYSA-N
MW375.58 g/mol
LogP5.93
Rot. Bonds3

About 1,8,8-trimethyl-4-(2-methylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene

1,8,8-trimethyl-4-(2-methylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene (PubChem CID 134840819) has the molecular formula C26H35N2+ and a molecular weight of 375.58 g/mol. Its IUPAC name is 1,8,8-trimethyl-4-(2-methylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name1,8,8-trimethyl-4-(2-methylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene
PubChem CID134840819
Molecular FormulaC26H35N2+
Molecular Weight375.58 g/mol
Exact Mass375.28
IUPAC Name1,8,8-trimethyl-4-(2-methylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene
SMILESCc1cc(C)c(C[N+]2=CN(c3ccccc3C)C3CCC2(C)C3(C)C)c(C)c1
InChIInChI=1S/C26H35N2/c1-18-14-20(3)22(21(4)15-18)16-27-17-28(23-11-9-8-10-19(23)2)24-12-13-26(27,7)25(24,5)6/h8-11,14-15,17,24H,12-13,16H2,1-7H3/q+1
InChIKeyGNQXPXDVBUFFOZ-UHFFFAOYSA-N
XLogP5.93
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.58
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8,8-trimethyl-4-(2-methylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 1,8,8-trimethyl-4-(2-methylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene (CID 134840819) is 1,8,8-trimethyl-4-(2-methylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 1,8,8-trimethyl-4-(2-methylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 1,8,8-trimethyl-4-(2-methylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene is Cc1cc(C)c(C[N+]2=CN(c3ccccc3C)C3CCC2(C)C3(C)C)c(C)c1.
What is the InChIKey of 1,8,8-trimethyl-4-(2-methylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene?
The InChIKey is GNQXPXDVBUFFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N2/c1-18-14-20(3)22(21(4)15-18)16-27-17-28(23-11-9-8-10-19(23)2)24-12-13-26(27,7)25(24,5)6/h8-11,14-15,17,24H,12-13,16H2,1-7H3/q+1.
What are the key properties of 1,8,8-trimethyl-4-(2-methylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene?
1,8,8-trimethyl-4-(2-methylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene has a molecular weight of 375.58 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,8-trimethyl-4-(2-methylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-4-aza-2-azoniabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 134840819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).