bis(amino-carbamimidoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium);butanedioate

C32H34N12O8 — CID 171480537

About bis(amino-carbamimidoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium);butanedioate

bis(amino-carbamimidoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium);butanedioate (PubChem CID 171480537) has the molecular formula C32H34N12O8 and a molecular weight of 714.70 g/mol. Its IUPAC name is bis(amino-carbamimidoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium);butanedioate.

Molecular Properties

• Compound Name: bis(amino-carbamimidoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium);butanedioate
• PubChem CID: 171480537
• Molecular Formula: C32H34N12O8
• Molecular Weight: 714.70 g/mol
• Exact Mass: 714.26
• IUPAC Name: bis(amino-carbamimidoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium);butanedioate
• SMILES: O=C([O-])CCC(=O)[O-].[H]/N=C(\N)[N+](N)=CC=Cc1cccn1-c1ccccc1[N+](=O)[O-].[H]/N=C(\N)[N+](N)=CC=Cc1cccn1-c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/2C14H15N6O2.C4H6O4/c2*15-14(16)19(17)10-4-6-11-5-3-9-18(11)12-7-1-2-8-13(12)20(21)22;5-3(6)1-2-4(7)8/h2*1-10H,17H2,(H3,15,16);1-2H2,(H,5,6)(H,7,8)/q2*+1;/p-2
• InChIKey: DCLMVBJJHNFWOR-UHFFFAOYSA-L
• XLogP: -0.24
• TPSA: 334.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.70
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(amino-carbamimidoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium);butanedioate?

The IUPAC name of bis(amino-carbamimidoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium);butanedioate (CID 171480537) is bis(amino-carbamimidoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium);butanedioate.

What is the SMILES notation for bis(amino-carbamimidoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium);butanedioate?

The canonical SMILES for bis(amino-carbamimidoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium);butanedioate is O=C([O-])CCC(=O)[O-].[H]/N=C(\N)[N+](N)=CC=Cc1cccn1-c1ccccc1[N+](=O)[O-].[H]/N=C(\N)[N+](N)=CC=Cc1cccn1-c1ccccc1[N+](=O)[O-].

What is the InChIKey of bis(amino-carbamimidoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium);butanedioate?

The InChIKey is DCLMVBJJHNFWOR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H15N6O2.C4H6O4/c2*15-14(16)19(17)10-4-6-11-5-3-9-18(11)12-7-1-2-8-13(12)20(21)22;5-3(6)1-2-4(7)8/h2*1-10H,17H2,(H3,15,16);1-2H2,(H,5,6)(H,7,8)/q2*+1;/p-2.

What are the key properties of bis(amino-carbamimidoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium);butanedioate?

bis(amino-carbamimidoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium);butanedioate has a molecular weight of 714.70 g/mol, XLogP of -0.24, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(amino-carbamimidoyl-[3-[1-(2-nitrophenyl)pyrrol-2-yl]prop-2-enylidene]azanium);butanedioate is sourced from PubChem (CID 171480537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).