3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-methanimidamido-C-methylcarbonimidoyl]phenyl]-5-ethenylbenzene-1,3-dicarboxamide;methanamine

C35H46N18O2 — CID 176917523

About 3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-methanimidamido-C-methylcarbonimidoyl]phenyl]-5-ethenylbenzene-1,3-dicarboxamide;methanamine

3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-methanimidamido-C-methylcarbonimidoyl]phenyl]-5-ethenylbenzene-1,3-dicarboxamide;methanamine (PubChem CID 176917523) has the molecular formula C35H46N18O2 and a molecular weight of 750.88 g/mol. Its IUPAC name is 3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-methanimidamido-C-methylcarbonimidoyl]phenyl]-5-ethenylbenzene-1,3-dicarboxamide;methanamine.

Molecular Properties

• Compound Name: 3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-methanimidamido-C-methylcarbonimidoyl]phenyl]-5-ethenylbenzene-1,3-dicarboxamide;methanamine
• PubChem CID: 176917523
• Molecular Formula: C35H46N18O2
• Molecular Weight: 750.88 g/mol
• Exact Mass: 750.41
• IUPAC Name: 3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-methanimidamido-C-methylcarbonimidoyl]phenyl]-5-ethenylbenzene-1,3-dicarboxamide;methanamine
• SMILES: CN.[H]/N=C/N/N=C(/C)c1cc(NC(=O)c2cc(C=C)cc(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\N/C(N)=N/[H])c1
• InChI: InChI=1S/C34H41N17O2.CH5N/c1-6-21-7-26(30(52)43-28-12-22(17(2)45-42-16-35)9-23(13-28)18(3)46-49-32(36)37)11-27(8-21)31(53)44-29-14-24(19(4)47-50-33(38)39)10-25(15-29)20(5)48-51-34(40)41;1-2/h6-16H,1H2,2-5H3,(H2,35,42)(H,43,52)(H,44,53)(H4,36,37,49)(H4,38,39,50)(H4,40,41,51);2H2,1H3/b45-17-,46-18-,47-19-,48-20+
• InChIKey: MILQTRHDWRQHDX-ACNUNJQLSA-N
• XLogP: 1.95
• TPSA: 355.24 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.88
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	11

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-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-methanimidamido-C-methylcarbonimidoyl]phenyl]-5-ethenylbenzene-1,3-dicarboxamide;methanamine?

The IUPAC name of 3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-methanimidamido-C-methylcarbonimidoyl]phenyl]-5-ethenylbenzene-1,3-dicarboxamide;methanamine (CID 176917523) is 3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-methanimidamido-C-methylcarbonimidoyl]phenyl]-5-ethenylbenzene-1,3-dicarboxamide;methanamine.

What is the SMILES notation for 3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-methanimidamido-C-methylcarbonimidoyl]phenyl]-5-ethenylbenzene-1,3-dicarboxamide;methanamine?

The canonical SMILES for 3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-methanimidamido-C-methylcarbonimidoyl]phenyl]-5-ethenylbenzene-1,3-dicarboxamide;methanamine is CN.[H]/N=C/N/N=C(/C)c1cc(NC(=O)c2cc(C=C)cc(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\N/C(N)=N/[H])c1.

What is the InChIKey of 3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-methanimidamido-C-methylcarbonimidoyl]phenyl]-5-ethenylbenzene-1,3-dicarboxamide;methanamine?

The InChIKey is MILQTRHDWRQHDX-ACNUNJQLSA-N. The full InChI is InChI=1S/C34H41N17O2.CH5N/c1-6-21-7-26(30(52)43-28-12-22(17(2)45-42-16-35)9-23(13-28)18(3)46-49-32(36)37)11-27(8-21)31(53)44-29-14-24(19(4)47-50-33(38)39)10-25(15-29)20(5)48-51-34(40)41;1-2/h6-16H,1H2,2-5H3,(H2,35,42)(H,43,52)(H,44,53)(H4,36,37,49)(H4,38,39,50)(H4,40,41,51);2H2,1H3/b45-17-,46-18-,47-19-,48-20+;.

What are the key properties of 3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-methanimidamido-C-methylcarbonimidoyl]phenyl]-5-ethenylbenzene-1,3-dicarboxamide;methanamine?

3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-methanimidamido-C-methylcarbonimidoyl]phenyl]-5-ethenylbenzene-1,3-dicarboxamide;methanamine has a molecular weight of 750.88 g/mol, XLogP of 1.95, 14 rotatable bonds, 14 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-1-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(Z)-N-methanimidamido-C-methylcarbonimidoyl]phenyl]-5-ethenylbenzene-1,3-dicarboxamide;methanamine is sourced from PubChem (CID 176917523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).