1-[4-[1-methanimidoyl-3-(2,3,4-trimethylphenyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine

C28H30N2 — CID 91427773

About 1-[4-[1-methanimidoyl-3-(2,3,4-trimethylphenyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine

1-[4-[1-methanimidoyl-3-(2,3,4-trimethylphenyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine (PubChem CID 91427773) has the molecular formula C28H30N2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-[4-[1-methanimidoyl-3-(2,3,4-trimethylphenyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: 1-[4-[1-methanimidoyl-3-(2,3,4-trimethylphenyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine
• PubChem CID: 91427773
• Molecular Formula: C28H30N2
• Molecular Weight: 394.56 g/mol
• Exact Mass: 394.24
• IUPAC Name: 1-[4-[1-methanimidoyl-3-(2,3,4-trimethylphenyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine
• SMILES: [H]/N=C/c1c(C2=CC(CN(C)C)=CC2)c(-c2ccc(C)c(C)c2C)cc2ccccc12
• InChI: InChI=1S/C28H30N2/c1-18-10-13-24(20(3)19(18)2)26-15-22-8-6-7-9-25(22)27(16-29)28(26)23-12-11-21(14-23)17-30(4)5/h6-11,13-16,29H,12,17H2,1-5H3/b29-16+
• InChIKey: DPRHHSSOKRPZPK-MUFRIFMGSA-N
• XLogP: 6.70
• TPSA: 27.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.56
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-methanimidoyl-3-(2,3,4-trimethylphenyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine?

The IUPAC name of 1-[4-[1-methanimidoyl-3-(2,3,4-trimethylphenyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine (CID 91427773) is 1-[4-[1-methanimidoyl-3-(2,3,4-trimethylphenyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine.

What is the SMILES notation for 1-[4-[1-methanimidoyl-3-(2,3,4-trimethylphenyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine?

The canonical SMILES for 1-[4-[1-methanimidoyl-3-(2,3,4-trimethylphenyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine is [H]/N=C/c1c(C2=CC(CN(C)C)=CC2)c(-c2ccc(C)c(C)c2C)cc2ccccc12.

What is the InChIKey of 1-[4-[1-methanimidoyl-3-(2,3,4-trimethylphenyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine?

The InChIKey is DPRHHSSOKRPZPK-MUFRIFMGSA-N. The full InChI is InChI=1S/C28H30N2/c1-18-10-13-24(20(3)19(18)2)26-15-22-8-6-7-9-25(22)27(16-29)28(26)23-12-11-21(14-23)17-30(4)5/h6-11,13-16,29H,12,17H2,1-5H3/b29-16+.

What are the key properties of 1-[4-[1-methanimidoyl-3-(2,3,4-trimethylphenyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine?

1-[4-[1-methanimidoyl-3-(2,3,4-trimethylphenyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine has a molecular weight of 394.56 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-methanimidoyl-3-(2,3,4-trimethylphenyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 91427773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).