1-[3-[6-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]pentane-1,5-diamine

C32H37N5 — CID 122429553

About 1-[3-[6-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]pentane-1,5-diamine

1-[3-[6-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]pentane-1,5-diamine (PubChem CID 122429553) has the molecular formula C32H37N5 and a molecular weight of 491.68 g/mol. Its IUPAC name is 1-[3-[6-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]pentane-1,5-diamine.

Molecular Properties

• Compound Name: 1-[3-[6-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]pentane-1,5-diamine
• PubChem CID: 122429553
• Molecular Formula: C32H37N5
• Molecular Weight: 491.68 g/mol
• Exact Mass: 491.30
• IUPAC Name: 1-[3-[6-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]pentane-1,5-diamine
• SMILES: NCCCCc1nc2ccc(-c3ccc4cc(-c5cccc(C(N)CCCCN)c5)ccc4c3)cc2[nH]1
• InChI: InChI=1S/C32H37N5/c33-16-3-1-8-29(35)28-7-5-6-22(20-28)23-10-11-25-19-26(13-12-24(25)18-23)27-14-15-30-31(21-27)37-32(36-30)9-2-4-17-34/h5-7,10-15,18-21,29H,1-4,8-9,16-17,33-35H2,(H,36,37)
• InChIKey: YMQBOUAHJXRKHL-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 106.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.68
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]pentane-1,5-diamine?

The IUPAC name of 1-[3-[6-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]pentane-1,5-diamine (CID 122429553) is 1-[3-[6-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]pentane-1,5-diamine.

What is the SMILES notation for 1-[3-[6-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]pentane-1,5-diamine?

The canonical SMILES for 1-[3-[6-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]pentane-1,5-diamine is NCCCCc1nc2ccc(-c3ccc4cc(-c5cccc(C(N)CCCCN)c5)ccc4c3)cc2[nH]1.

What is the InChIKey of 1-[3-[6-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]pentane-1,5-diamine?

The InChIKey is YMQBOUAHJXRKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5/c33-16-3-1-8-29(35)28-7-5-6-22(20-28)23-10-11-25-19-26(13-12-24(25)18-23)27-14-15-30-31(21-27)37-32(36-30)9-2-4-17-34/h5-7,10-15,18-21,29H,1-4,8-9,16-17,33-35H2,(H,36,37).

What are the key properties of 1-[3-[6-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]pentane-1,5-diamine?

1-[3-[6-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]pentane-1,5-diamine has a molecular weight of 491.68 g/mol, XLogP of 6.46, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[6-[2-(4-aminobutyl)-3H-benzimidazol-5-yl]naphthalen-2-yl]phenyl]pentane-1,5-diamine is sourced from PubChem (CID 122429553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).