5,6-dibromo-N-[[1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]methyl]-1-ethyl-4-nitrobenzimidazol-2-amine

C18H26Br2N6O2 — CID 118524579

About 5,6-dibromo-N-[[1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]methyl]-1-ethyl-4-nitrobenzimidazol-2-amine

5,6-dibromo-N-[[1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]methyl]-1-ethyl-4-nitrobenzimidazol-2-amine (PubChem CID 118524579) has the molecular formula C18H26Br2N6O2 and a molecular weight of 518.25 g/mol. Its IUPAC name is 5,6-dibromo-N-[[1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]methyl]-1-ethyl-4-nitrobenzimidazol-2-amine.

Molecular Properties

• Compound Name: 5,6-dibromo-N-[[1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]methyl]-1-ethyl-4-nitrobenzimidazol-2-amine
• PubChem CID: 118524579
• Molecular Formula: C18H26Br2N6O2
• Molecular Weight: 518.25 g/mol
• Exact Mass: 516.05
• IUPAC Name: 5,6-dibromo-N-[[1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]methyl]-1-ethyl-4-nitrobenzimidazol-2-amine
• SMILES: CCn1c(NCC2CCN(CCN(C)C)C2)nc2c([N+](=O)[O-])c(Br)c(Br)cc21
• InChI: InChI=1S/C18H26Br2N6O2/c1-4-25-14-9-13(19)15(20)17(26(27)28)16(14)22-18(25)21-10-12-5-6-24(11-12)8-7-23(2)3/h9,12H,4-8,10-11H2,1-3H3,(H,21,22)
• InChIKey: ZJJCWPPFKNWKTO-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.25
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 5,6-dibromo-N-[[1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]methyl]-1-ethyl-4-nitrobenzimidazol-2-amine?

The IUPAC name of 5,6-dibromo-N-[[1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]methyl]-1-ethyl-4-nitrobenzimidazol-2-amine (CID 118524579) is 5,6-dibromo-N-[[1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]methyl]-1-ethyl-4-nitrobenzimidazol-2-amine.

What is the SMILES notation for 5,6-dibromo-N-[[1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]methyl]-1-ethyl-4-nitrobenzimidazol-2-amine?

The canonical SMILES for 5,6-dibromo-N-[[1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]methyl]-1-ethyl-4-nitrobenzimidazol-2-amine is CCn1c(NCC2CCN(CCN(C)C)C2)nc2c([N+](=O)[O-])c(Br)c(Br)cc21.

What is the InChIKey of 5,6-dibromo-N-[[1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]methyl]-1-ethyl-4-nitrobenzimidazol-2-amine?

The InChIKey is ZJJCWPPFKNWKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Br2N6O2/c1-4-25-14-9-13(19)15(20)17(26(27)28)16(14)22-18(25)21-10-12-5-6-24(11-12)8-7-23(2)3/h9,12H,4-8,10-11H2,1-3H3,(H,21,22).

What are the key properties of 5,6-dibromo-N-[[1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]methyl]-1-ethyl-4-nitrobenzimidazol-2-amine?

5,6-dibromo-N-[[1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]methyl]-1-ethyl-4-nitrobenzimidazol-2-amine has a molecular weight of 518.25 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dibromo-N-[[1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]methyl]-1-ethyl-4-nitrobenzimidazol-2-amine is sourced from PubChem (CID 118524579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).