1-N,5-N-bis[3-(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]benzene-1,3,5-tricarboxamide

C36H39N15O3 — CID 135431065

About 1-N,5-N-bis[3-(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]benzene-1,3,5-tricarboxamide

1-N,5-N-bis[3-(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]benzene-1,3,5-tricarboxamide (PubChem CID 135431065) has the molecular formula C36H39N15O3 and a molecular weight of 729.81 g/mol. Its IUPAC name is 1-N,5-N-bis[3-(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]benzene-1,3,5-tricarboxamide.

Molecular Properties

• Compound Name: 1-N,5-N-bis[3-(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]benzene-1,3,5-tricarboxamide
• PubChem CID: 135431065
• Molecular Formula: C36H39N15O3
• Molecular Weight: 729.81 g/mol
• Exact Mass: 729.34
• IUPAC Name: 1-N,5-N-bis[3-(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]benzene-1,3,5-tricarboxamide
• SMILES: [H]/N=C(\N)NN=C(C)c1cccc(NC(=O)c2cc(C(=O)Nc3cccc(C(C)=NN/C(N)=N/[H])c3)cc(C(=O)Nc3cccc(/C(C)=N/N/C(N)=N/[H])c3)c2)c1
• InChI: InChI=1S/C36H39N15O3/c1-19(46-49-34(37)38)22-7-4-10-28(16-22)43-31(52)25-13-26(32(53)44-29-11-5-8-23(17-29)20(2)47-50-35(39)40)15-27(14-25)33(54)45-30-12-6-9-24(18-30)21(3)48-51-36(41)42/h4-18H,1-3H3,(H,43,52)(H,44,53)(H,45,54)(H4,37,38,49)(H4,39,40,50)(H4,41,42,51)/b46-19+,47-20?,48-21?
• InChIKey: ATVAAZIUNOJFAQ-CQNILAOTSA-N
• XLogP: 3.06
• TPSA: 310.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.81
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	9

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 1-N,5-N-bis[3-(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]benzene-1,3,5-tricarboxamide?

The IUPAC name of 1-N,5-N-bis[3-(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]benzene-1,3,5-tricarboxamide (CID 135431065) is 1-N,5-N-bis[3-(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]benzene-1,3,5-tricarboxamide.

What is the SMILES notation for 1-N,5-N-bis[3-(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]benzene-1,3,5-tricarboxamide?

The canonical SMILES for 1-N,5-N-bis[3-(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]benzene-1,3,5-tricarboxamide is [H]/N=C(\N)NN=C(C)c1cccc(NC(=O)c2cc(C(=O)Nc3cccc(C(C)=NN/C(N)=N/[H])c3)cc(C(=O)Nc3cccc(/C(C)=N/N/C(N)=N/[H])c3)c2)c1.

What is the InChIKey of 1-N,5-N-bis[3-(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]benzene-1,3,5-tricarboxamide?

The InChIKey is ATVAAZIUNOJFAQ-CQNILAOTSA-N. The full InChI is InChI=1S/C36H39N15O3/c1-19(46-49-34(37)38)22-7-4-10-28(16-22)43-31(52)25-13-26(32(53)44-29-11-5-8-23(17-29)20(2)47-50-35(39)40)15-27(14-25)33(54)45-30-12-6-9-24(18-30)21(3)48-51-36(41)42/h4-18H,1-3H3,(H,43,52)(H,44,53)(H,45,54)(H4,37,38,49)(H4,39,40,50)(H4,41,42,51)/b46-19+,47-20?,48-21?.

What are the key properties of 1-N,5-N-bis[3-(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]benzene-1,3,5-tricarboxamide?

1-N,5-N-bis[3-(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]benzene-1,3,5-tricarboxamide has a molecular weight of 729.81 g/mol, XLogP of 3.06, 12 rotatable bonds, 12 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,5-N-bis[3-(N-carbamimidamido-C-methylcarbonimidoyl)phenyl]-3-N-[3-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 135431065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).