N-cyclohexa-1,3-dien-1-yl-N'-cyclohexa-2,4-dien-1-yl-N-(N-cyclohexa-2,4-dien-1-yl-N,N'-dimethylcarbamimidoyl)methanimidamide

C22H28N4 — CID 163828632

About N-cyclohexa-1,3-dien-1-yl-N'-cyclohexa-2,4-dien-1-yl-N-(N-cyclohexa-2,4-dien-1-yl-N,N'-dimethylcarbamimidoyl)methanimidamide

N-cyclohexa-1,3-dien-1-yl-N'-cyclohexa-2,4-dien-1-yl-N-(N-cyclohexa-2,4-dien-1-yl-N,N'-dimethylcarbamimidoyl)methanimidamide (PubChem CID 163828632) has the molecular formula C22H28N4 and a molecular weight of 348.49 g/mol. Its IUPAC name is N-cyclohexa-1,3-dien-1-yl-N'-cyclohexa-2,4-dien-1-yl-N-(N-cyclohexa-2,4-dien-1-yl-N,N'-dimethylcarbamimidoyl)methanimidamide.

Molecular Properties

• Compound Name: N-cyclohexa-1,3-dien-1-yl-N'-cyclohexa-2,4-dien-1-yl-N-(N-cyclohexa-2,4-dien-1-yl-N,N'-dimethylcarbamimidoyl)methanimidamide
• PubChem CID: 163828632
• Molecular Formula: C22H28N4
• Molecular Weight: 348.49 g/mol
• Exact Mass: 348.23
• IUPAC Name: N-cyclohexa-1,3-dien-1-yl-N'-cyclohexa-2,4-dien-1-yl-N-(N-cyclohexa-2,4-dien-1-yl-N,N'-dimethylcarbamimidoyl)methanimidamide
• SMILES: C/N=C(/N(/C=N/C1C=CC=CC1)C1=CC=CCC1)N(C)C1C=CC=CC1
• InChI: InChI=1S/C22H28N4/c1-23-22(25(2)20-14-8-4-9-15-20)26(21-16-10-5-11-17-21)18-24-19-12-6-3-7-13-19/h3-10,12,14,16,18-20H,11,13,15,17H2,1-2H3/b23-22+,24-18+
• InChIKey: OBTGCNHNGFAIRF-KNIMOKJMSA-N
• XLogP: 4.24
• TPSA: 31.20 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.49
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,3-dien-1-yl-N'-cyclohexa-2,4-dien-1-yl-N-(N-cyclohexa-2,4-dien-1-yl-N,N'-dimethylcarbamimidoyl)methanimidamide?

The IUPAC name of N-cyclohexa-1,3-dien-1-yl-N'-cyclohexa-2,4-dien-1-yl-N-(N-cyclohexa-2,4-dien-1-yl-N,N'-dimethylcarbamimidoyl)methanimidamide (CID 163828632) is N-cyclohexa-1,3-dien-1-yl-N'-cyclohexa-2,4-dien-1-yl-N-(N-cyclohexa-2,4-dien-1-yl-N,N'-dimethylcarbamimidoyl)methanimidamide.

What is the SMILES notation for N-cyclohexa-1,3-dien-1-yl-N'-cyclohexa-2,4-dien-1-yl-N-(N-cyclohexa-2,4-dien-1-yl-N,N'-dimethylcarbamimidoyl)methanimidamide?

The canonical SMILES for N-cyclohexa-1,3-dien-1-yl-N'-cyclohexa-2,4-dien-1-yl-N-(N-cyclohexa-2,4-dien-1-yl-N,N'-dimethylcarbamimidoyl)methanimidamide is C/N=C(/N(/C=N/C1C=CC=CC1)C1=CC=CCC1)N(C)C1C=CC=CC1.

What is the InChIKey of N-cyclohexa-1,3-dien-1-yl-N'-cyclohexa-2,4-dien-1-yl-N-(N-cyclohexa-2,4-dien-1-yl-N,N'-dimethylcarbamimidoyl)methanimidamide?

The InChIKey is OBTGCNHNGFAIRF-KNIMOKJMSA-N. The full InChI is InChI=1S/C22H28N4/c1-23-22(25(2)20-14-8-4-9-15-20)26(21-16-10-5-11-17-21)18-24-19-12-6-3-7-13-19/h3-10,12,14,16,18-20H,11,13,15,17H2,1-2H3/b23-22+,24-18+.

What are the key properties of N-cyclohexa-1,3-dien-1-yl-N'-cyclohexa-2,4-dien-1-yl-N-(N-cyclohexa-2,4-dien-1-yl-N,N'-dimethylcarbamimidoyl)methanimidamide?

N-cyclohexa-1,3-dien-1-yl-N'-cyclohexa-2,4-dien-1-yl-N-(N-cyclohexa-2,4-dien-1-yl-N,N'-dimethylcarbamimidoyl)methanimidamide has a molecular weight of 348.49 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexa-1,3-dien-1-yl-N'-cyclohexa-2,4-dien-1-yl-N-(N-cyclohexa-2,4-dien-1-yl-N,N'-dimethylcarbamimidoyl)methanimidamide is sourced from PubChem (CID 163828632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).