N-[1-(diaminomethylideneamino)ethyl]-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride

C29H35Cl2N9O2 — CID 138618299

About N-[1-(diaminomethylideneamino)ethyl]-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride

N-[1-(diaminomethylideneamino)ethyl]-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride (PubChem CID 138618299) has the molecular formula C29H35Cl2N9O2 and a molecular weight of 612.57 g/mol. Its IUPAC name is N-[1-(diaminomethylideneamino)ethyl]-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[1-(diaminomethylideneamino)ethyl]-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride
• PubChem CID: 138618299
• Molecular Formula: C29H35Cl2N9O2
• Molecular Weight: 612.57 g/mol
• Exact Mass: 611.23
• IUPAC Name: N-[1-(diaminomethylideneamino)ethyl]-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride
• SMILES: CC(N=C(N)N)NC(=O)c1ccc2nc(-c3ccc(-c4nc5ccc(OCCCN(C)C)cc5[nH]4)cc3)[nH]c2c1.Cl.Cl
• InChI: InChI=1S/C29H33N9O2.2ClH/c1-17(33-29(30)31)32-28(39)20-9-11-22-24(15-20)36-26(34-22)18-5-7-19(8-6-18)27-35-23-12-10-21(16-25(23)37-27)40-14-4-13-38(2)3;;/h5-12,15-17H,4,13-14H2,1-3H3,(H,32,39)(H,34,36)(H,35,37)(H4,30,31,33);2*1H
• InChIKey: NHRDYNKEJOAEJO-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 163.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.57
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(diaminomethylideneamino)ethyl]-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride?

The IUPAC name of N-[1-(diaminomethylideneamino)ethyl]-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride (CID 138618299) is N-[1-(diaminomethylideneamino)ethyl]-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride.

What is the SMILES notation for N-[1-(diaminomethylideneamino)ethyl]-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride?

The canonical SMILES for N-[1-(diaminomethylideneamino)ethyl]-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride is CC(N=C(N)N)NC(=O)c1ccc2nc(-c3ccc(-c4nc5ccc(OCCCN(C)C)cc5[nH]4)cc3)[nH]c2c1.Cl.Cl.

What is the InChIKey of N-[1-(diaminomethylideneamino)ethyl]-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride?

The InChIKey is NHRDYNKEJOAEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O2.2ClH/c1-17(33-29(30)31)32-28(39)20-9-11-22-24(15-20)36-26(34-22)18-5-7-19(8-6-18)27-35-23-12-10-21(16-25(23)37-27)40-14-4-13-38(2)3;;/h5-12,15-17H,4,13-14H2,1-3H3,(H,32,39)(H,34,36)(H,35,37)(H4,30,31,33);2*1H.

What are the key properties of N-[1-(diaminomethylideneamino)ethyl]-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride?

N-[1-(diaminomethylideneamino)ethyl]-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride has a molecular weight of 612.57 g/mol, XLogP of 4.30, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(diaminomethylideneamino)ethyl]-2-[4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide;dihydrochloride is sourced from PubChem (CID 138618299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).