1,3-bis(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium

C23H31N2+ — CID 25017160

IUPAC1,3-bis(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium
SMILESCc1cc(C)c(N2C=[N+](c3c(C)cc(C)cc3C)CCCC2)c(C)c1
InChIInChI=1S/C23H31N2/c1-16-11-18(3)22(19(4)12-16)24-9-7-8-10-25(15-24)23-20(5)13-17(2)14-21(23)6/h11-15H,7-10H2,1-6H3/q+1
InChIKeyDPPFSKSQDYQTKH-UHFFFAOYSA-N
MW335.52 g/mol
LogP5.51
Rot. Bonds2

About 1,3-bis(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium

1,3-bis(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium (PubChem CID 25017160) has the molecular formula C23H31N2+ and a molecular weight of 335.52 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium.

Molecular Properties

Compound Name1,3-bis(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium
PubChem CID25017160
Molecular FormulaC23H31N2+
Molecular Weight335.52 g/mol
Exact Mass335.25
IUPAC Name1,3-bis(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium
SMILESCc1cc(C)c(N2C=[N+](c3c(C)cc(C)cc3C)CCCC2)c(C)c1
InChIInChI=1S/C23H31N2/c1-16-11-18(3)22(19(4)12-16)24-9-7-8-10-25(15-24)23-20(5)13-17(2)14-21(23)6/h11-15H,7-10H2,1-6H3/q+1
InChIKeyDPPFSKSQDYQTKH-UHFFFAOYSA-N
XLogP5.51
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.52
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,3-bis(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium?
The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium (CID 25017160) is 1,3-bis(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium.
What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium?
The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium is Cc1cc(C)c(N2C=[N+](c3c(C)cc(C)cc3C)CCCC2)c(C)c1.
What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium?
The InChIKey is DPPFSKSQDYQTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N2/c1-16-11-18(3)22(19(4)12-16)24-9-7-8-10-25(15-24)23-20(5)13-17(2)14-21(23)6/h11-15H,7-10H2,1-6H3/q+1.
What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium?
1,3-bis(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium has a molecular weight of 335.52 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium is sourced from PubChem (CID 25017160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).