3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide

C32H40N16O2 — CID 176917357

About 3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide

3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide (PubChem CID 176917357) has the molecular formula C32H40N16O2 and a molecular weight of 680.78 g/mol. Its IUPAC name is 3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide
• PubChem CID: 176917357
• Molecular Formula: C32H40N16O2
• Molecular Weight: 680.78 g/mol
• Exact Mass: 680.35
• IUPAC Name: 3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide
• SMILES: [H]/N=C(\N)N/N=C(/C)c1cc(NC(=O)c2cccc(C(=O)Nc3cc(/C(C)=N\N/C(N)=N/[H])cc(/C(C)=N/N/C(N)=N/[H])c3)c2)cc(/C(C)=N\NC)c1
• InChI: InChI=1S/C32H40N16O2/c1-16(42-39-5)22-10-23(17(2)43-46-30(33)34)13-26(12-22)40-28(49)20-7-6-8-21(9-20)29(50)41-27-14-24(18(3)44-47-31(35)36)11-25(15-27)19(4)45-48-32(37)38/h6-15,39H,1-5H3,(H,40,49)(H,41,50)(H4,33,34,46)(H4,35,36,47)(H4,37,38,48)/b42-16-,43-17-,44-18-,45-19+
• InChIKey: XUWJTYWMFIQYAP-UMZIKEQYSA-N
• XLogP: 1.76
• TPSA: 305.37 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.78
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide (CID 176917357) is 3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide is [H]/N=C(\N)N/N=C(/C)c1cc(NC(=O)c2cccc(C(=O)Nc3cc(/C(C)=N\N/C(N)=N/[H])cc(/C(C)=N/N/C(N)=N/[H])c3)c2)cc(/C(C)=N\NC)c1.

What is the InChIKey of 3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide?

The InChIKey is XUWJTYWMFIQYAP-UMZIKEQYSA-N. The full InChI is InChI=1S/C32H40N16O2/c1-16(42-39-5)22-10-23(17(2)43-46-30(33)34)13-26(12-22)40-28(49)20-7-6-8-21(9-20)29(50)41-27-14-24(18(3)44-47-31(35)36)11-25(15-27)19(4)45-48-32(37)38/h6-15,39H,1-5H3,(H,40,49)(H,41,50)(H4,33,34,46)(H4,35,36,47)(H4,37,38,48)/b42-16-,43-17-,44-18-,45-19+.

What are the key properties of 3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide?

3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 680.78 g/mol, XLogP of 1.76, 12 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-C-methyl-N-(methylamino)carbonimidoyl]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 176917357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).