1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-prop-1-ynylbenzene-1,3-dicarboxamide

C35H42N18O2 — CID 176917457

About 1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-prop-1-ynylbenzene-1,3-dicarboxamide

1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-prop-1-ynylbenzene-1,3-dicarboxamide (PubChem CID 176917457) has the molecular formula C35H42N18O2 and a molecular weight of 746.85 g/mol. Its IUPAC name is 1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-prop-1-ynylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-prop-1-ynylbenzene-1,3-dicarboxamide
• PubChem CID: 176917457
• Molecular Formula: C35H42N18O2
• Molecular Weight: 746.85 g/mol
• Exact Mass: 746.37
• IUPAC Name: 1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-prop-1-ynylbenzene-1,3-dicarboxamide
• SMILES: [H]/N=C(\N)N/N=C(\C)c1cc(NC(=O)c2cc(C#CC)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/C35H42N18O2/c1-6-7-21-8-26(30(54)44-28-13-22(17(2)46-50-32(36)37)10-23(14-28)18(3)47-51-33(38)39)12-27(9-21)31(55)45-29-15-24(19(4)48-52-34(40)41)11-25(16-29)20(5)49-53-35(42)43/h8-16H,1-5H3,(H,44,54)(H,45,55)(H4,36,37,50)(H4,38,39,51)(H4,40,41,52)(H4,42,43,53)/b46-17+,47-18+,48-19+,49-20+
• InChIKey: UGIMFYORUJHLDE-TVGUCXJCSA-N
• XLogP: 1.39
• TPSA: 355.24 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.85
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	14
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-prop-1-ynylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-prop-1-ynylbenzene-1,3-dicarboxamide (CID 176917457) is 1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-prop-1-ynylbenzene-1,3-dicarboxamide.

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

The canonical SMILES for 1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-prop-1-ynylbenzene-1,3-dicarboxamide is [H]/N=C(\N)N/N=C(\C)c1cc(NC(=O)c2cc(C#CC)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 1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-prop-1-ynylbenzene-1,3-dicarboxamide?

The InChIKey is UGIMFYORUJHLDE-TVGUCXJCSA-N. The full InChI is InChI=1S/C35H42N18O2/c1-6-7-21-8-26(30(54)44-28-13-22(17(2)46-50-32(36)37)10-23(14-28)18(3)47-51-33(38)39)12-27(9-21)31(55)45-29-15-24(19(4)48-52-34(40)41)11-25(16-29)20(5)49-53-35(42)43/h8-16H,1-5H3,(H,44,54)(H,45,55)(H4,36,37,50)(H4,38,39,51)(H4,40,41,52)(H4,42,43,53)/b46-17+,47-18+,48-19+,49-20+.

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

1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-prop-1-ynylbenzene-1,3-dicarboxamide has a molecular weight of 746.85 g/mol, XLogP of 1.39, 12 rotatable bonds, 14 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis[3,5-bis[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-prop-1-ynylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 176917457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).