magnesium;2-[carbamimidoyl(methyl)amino]acetic acid;bis(5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one)

C34H29Cl2MgN9O8+2 — CID 173035965

About magnesium;2-[carbamimidoyl(methyl)amino]acetic acid;bis(5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one)

magnesium;2-[carbamimidoyl(methyl)amino]acetic acid;bis(5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one) (PubChem CID 173035965) has the molecular formula C34H29Cl2MgN9O8+2 and a molecular weight of 786.87 g/mol. Its IUPAC name is magnesium;2-[carbamimidoyl(methyl)amino]acetic acid;bis(5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one).

Molecular Properties

• Compound Name: magnesium;2-[carbamimidoyl(methyl)amino]acetic acid;bis(5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one)
• PubChem CID: 173035965
• Molecular Formula: C34H29Cl2MgN9O8+2
• Molecular Weight: 786.87 g/mol
• Exact Mass: 785.14
• IUPAC Name: magnesium;2-[carbamimidoyl(methyl)amino]acetic acid;bis(5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one)
• SMILES: O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1.O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1.[H]/N=C(\N)N(C)CC(=O)O.[Mg+2]
• InChI: InChI=1S/2C15H10ClN3O3.C4H9N3O2.Mg/c2*16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15;1-7(4(5)6)2-3(8)9;/h2*1-7H,8H2,(H,18,20);2H2,1H3,(H3,5,6)(H,8,9);/q;;;+2
• InChIKey: BRBYHXFNHACDGU-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 259.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	786.87
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	5
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;2-[carbamimidoyl(methyl)amino]acetic acid;bis(5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one)?

The IUPAC name of magnesium;2-[carbamimidoyl(methyl)amino]acetic acid;bis(5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one) (CID 173035965) is magnesium;2-[carbamimidoyl(methyl)amino]acetic acid;bis(5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one).

What is the SMILES notation for magnesium;2-[carbamimidoyl(methyl)amino]acetic acid;bis(5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one)?

The canonical SMILES for magnesium;2-[carbamimidoyl(methyl)amino]acetic acid;bis(5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one) is O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1.O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1.[H]/N=C(\N)N(C)CC(=O)O.[Mg+2].

What is the InChIKey of magnesium;2-[carbamimidoyl(methyl)amino]acetic acid;bis(5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one)?

The InChIKey is BRBYHXFNHACDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H10ClN3O3.C4H9N3O2.Mg/c2*16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15;1-7(4(5)6)2-3(8)9;/h2*1-7H,8H2,(H,18,20);2H2,1H3,(H3,5,6)(H,8,9);/q;;;+2.

What are the key properties of magnesium;2-[carbamimidoyl(methyl)amino]acetic acid;bis(5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one)?

magnesium;2-[carbamimidoyl(methyl)amino]acetic acid;bis(5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one) has a molecular weight of 786.87 g/mol, XLogP of 4.59, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;2-[carbamimidoyl(methyl)amino]acetic acid;bis(5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one) is sourced from PubChem (CID 173035965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).