4-[5-[3-[3-[4-(diazonioamino)-2-nitroanilino]propyl-methylamino]propylamino]-5-oxopentyl]-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole

C23H36N9O4S+ — CID 4517623

About 4-[5-[3-[3-[4-(diazonioamino)-2-nitroanilino]propyl-methylamino]propylamino]-5-oxopentyl]-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole

4-[5-[3-[3-[4-(diazonioamino)-2-nitroanilino]propyl-methylamino]propylamino]-5-oxopentyl]-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole (PubChem CID 4517623) has the molecular formula C23H36N9O4S+ and a molecular weight of 534.67 g/mol. Its IUPAC name is 4-[5-[3-[3-[4-(diazonioamino)-2-nitroanilino]propyl-methylamino]propylamino]-5-oxopentyl]-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole.

Molecular Properties

• Compound Name: 4-[5-[3-[3-[4-(diazonioamino)-2-nitroanilino]propyl-methylamino]propylamino]-5-oxopentyl]-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
• PubChem CID: 4517623
• Molecular Formula: C23H36N9O4S+
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.26
• IUPAC Name: 4-[5-[3-[3-[4-(diazonioamino)-2-nitroanilino]propyl-methylamino]propylamino]-5-oxopentyl]-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole
• SMILES: CN(CCCNC(=O)CCCCC1SCC2NC(=O)NC21)CCCNc1ccc(N[N+]#N)cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H35N9O4S/c1-31(12-4-10-25-17-9-8-16(29-30-24)14-19(17)32(35)36)13-5-11-26-21(33)7-3-2-6-20-22-18(15-37-20)27-23(34)28-22/h8-9,14,18,20,22,24H,2-7,10-13,15H2,1H3,(H3,26,27,28,33,34)/p+1
• InChIKey: DHQQRVNFXAJHDU-UHFFFAOYSA-O
• XLogP: 2.74
• TPSA: 168.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.67
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', '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 4-[5-[3-[3-[4-(diazonioamino)-2-nitroanilino]propyl-methylamino]propylamino]-5-oxopentyl]-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?

The IUPAC name of 4-[5-[3-[3-[4-(diazonioamino)-2-nitroanilino]propyl-methylamino]propylamino]-5-oxopentyl]-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole (CID 4517623) is 4-[5-[3-[3-[4-(diazonioamino)-2-nitroanilino]propyl-methylamino]propylamino]-5-oxopentyl]-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole.

What is the SMILES notation for 4-[5-[3-[3-[4-(diazonioamino)-2-nitroanilino]propyl-methylamino]propylamino]-5-oxopentyl]-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?

The canonical SMILES for 4-[5-[3-[3-[4-(diazonioamino)-2-nitroanilino]propyl-methylamino]propylamino]-5-oxopentyl]-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole is CN(CCCNC(=O)CCCCC1SCC2NC(=O)NC21)CCCNc1ccc(N[N+]#N)cc1[N+](=O)[O-].

What is the InChIKey of 4-[5-[3-[3-[4-(diazonioamino)-2-nitroanilino]propyl-methylamino]propylamino]-5-oxopentyl]-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?

The InChIKey is DHQQRVNFXAJHDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H35N9O4S/c1-31(12-4-10-25-17-9-8-16(29-30-24)14-19(17)32(35)36)13-5-11-26-21(33)7-3-2-6-20-22-18(15-37-20)27-23(34)28-22/h8-9,14,18,20,22,24H,2-7,10-13,15H2,1H3,(H3,26,27,28,33,34)/p+1.

What are the key properties of 4-[5-[3-[3-[4-(diazonioamino)-2-nitroanilino]propyl-methylamino]propylamino]-5-oxopentyl]-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole?

4-[5-[3-[3-[4-(diazonioamino)-2-nitroanilino]propyl-methylamino]propylamino]-5-oxopentyl]-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole has a molecular weight of 534.67 g/mol, XLogP of 2.74, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[3-[4-(diazonioamino)-2-nitroanilino]propyl-methylamino]propylamino]-5-oxopentyl]-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazole is sourced from PubChem (CID 4517623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).