1-[2,6-di(propan-2-yl)phenyl]-3-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium

C24H33N2O+ — CID 102419166

About 1-[2,6-di(propan-2-yl)phenyl]-3-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium

1-[2,6-di(propan-2-yl)phenyl]-3-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium (PubChem CID 102419166) has the molecular formula C24H33N2O+ and a molecular weight of 365.54 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium.

Molecular Properties

• Compound Name: 1-[2,6-di(propan-2-yl)phenyl]-3-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium
• PubChem CID: 102419166
• Molecular Formula: C24H33N2O+
• Molecular Weight: 365.54 g/mol
• Exact Mass: 365.26
• IUPAC Name: 1-[2,6-di(propan-2-yl)phenyl]-3-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium
• SMILES: COc1ccccc1N1C=[N+](c2c(C(C)C)cccc2C(C)C)CCCC1
• InChI: InChI=1S/C24H33N2O/c1-18(2)20-11-10-12-21(19(3)4)24(20)26-16-9-8-15-25(17-26)22-13-6-7-14-23(22)27-5/h6-7,10-14,17-19H,8-9,15-16H2,1-5H3/q+1
• InChIKey: LNYIIUGFJNWEMW-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 15.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	365.54
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium?

The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium (CID 102419166) is 1-[2,6-di(propan-2-yl)phenyl]-3-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium.

What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium?

The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium is COc1ccccc1N1C=[N+](c2c(C(C)C)cccc2C(C)C)CCCC1.

What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium?

The InChIKey is LNYIIUGFJNWEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N2O/c1-18(2)20-11-10-12-21(19(3)4)24(20)26-16-9-8-15-25(17-26)22-13-6-7-14-23(22)27-5/h6-7,10-14,17-19H,8-9,15-16H2,1-5H3/q+1.

What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium?

1-[2,6-di(propan-2-yl)phenyl]-3-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium has a molecular weight of 365.54 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(propan-2-yl)phenyl]-3-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-diazepin-1-ium is sourced from PubChem (CID 102419166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).