1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzene-1,3-dicarboxamide

C36H47N20O2+ — CID 176917504

About 1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzene-1,3-dicarboxamide

1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzene-1,3-dicarboxamide (PubChem CID 176917504) has the molecular formula C36H47N20O2+ and a molecular weight of 791.91 g/mol. Its IUPAC name is 1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzene-1,3-dicarboxamide
• PubChem CID: 176917504
• Molecular Formula: C36H47N20O2+
• Molecular Weight: 791.91 g/mol
• Exact Mass: 791.42
• IUPAC Name: 1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzene-1,3-dicarboxamide
• SMILES: [H]/N=C(\N)N/N=C(/C)c1cc(NC(=O)c2cc(C(=O)Nc3cc(/C(C)=N\N/C(N)=N/[H])cc(/C(C)=N/N/C(N)=N/[H])c3)cc([N+]3=CCNCC3)c2)cc(/C(C)=N\N/C(N)=N/[H])c1
• InChI: InChI=1S/C36H46N20O2/c1-18(48-52-33(37)38)22-9-23(19(2)49-53-34(39)40)13-28(12-22)46-31(57)26-11-27(17-30(16-26)56-7-5-45-6-8-56)32(58)47-29-14-24(20(3)50-54-35(41)42)10-25(15-29)21(4)51-55-36(43)44/h7,9-17,45H,5-6,8H2,1-4H3,(H17-,37,38,39,40,41,42,43,44,46,47,52,53,54,55,57,58)/p+1/b48-18-,49-19-,50-20-,51-21+
• InChIKey: AKBGAOLRERCIFE-VQQWAMHESA-O
• XLogP: 0.34
• TPSA: 370.28 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	791.91
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	15
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzene-1,3-dicarboxamide (CID 176917504) is 1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzene-1,3-dicarboxamide is [H]/N=C(\N)N/N=C(/C)c1cc(NC(=O)c2cc(C(=O)Nc3cc(/C(C)=N\N/C(N)=N/[H])cc(/C(C)=N/N/C(N)=N/[H])c3)cc([N+]3=CCNCC3)c2)cc(/C(C)=N\N/C(N)=N/[H])c1.

What is the InChIKey of 1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzene-1,3-dicarboxamide?

The InChIKey is AKBGAOLRERCIFE-VQQWAMHESA-O. The full InChI is InChI=1S/C36H46N20O2/c1-18(48-52-33(37)38)22-9-23(19(2)49-53-34(39)40)13-28(12-22)46-31(57)26-11-27(17-30(16-26)56-7-5-45-6-8-56)32(58)47-29-14-24(20(3)50-54-35(41)42)10-25(15-29)21(4)51-55-36(43)44/h7,9-17,45H,5-6,8H2,1-4H3,(H17-,37,38,39,40,41,42,43,44,46,47,52,53,54,55,57,58)/p+1/b48-18-,49-19-,50-20-,51-21+.

What are the key properties of 1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzene-1,3-dicarboxamide?

1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzene-1,3-dicarboxamide has a molecular weight of 791.91 g/mol, XLogP of 0.34, 13 rotatable bonds, 15 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[3,5-bis[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-3-N-[3-[(Z)-N-carbamimidamido-C-methylcarbonimidoyl]-5-[(E)-N-carbamimidamido-C-methylcarbonimidoyl]phenyl]-5-(1,2,3,6-tetrahydropyrazin-4-ium-4-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 176917504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).