N-[3-[2-[3-(4-amino-2-methylbenzo[g]benzimidazol-1-yl)propoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide

C32H39N5O4S — CID 58735342

About N-[3-[2-[3-(4-amino-2-methylbenzo[g]benzimidazol-1-yl)propoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide

N-[3-[2-[3-(4-amino-2-methylbenzo[g]benzimidazol-1-yl)propoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide (PubChem CID 58735342) has the molecular formula C32H39N5O4S and a molecular weight of 589.76 g/mol. Its IUPAC name is N-[3-[2-[3-(4-amino-2-methylbenzo[g]benzimidazol-1-yl)propoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-[3-(4-amino-2-methylbenzo[g]benzimidazol-1-yl)propoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
• PubChem CID: 58735342
• Molecular Formula: C32H39N5O4S
• Molecular Weight: 589.76 g/mol
• Exact Mass: 589.27
• IUPAC Name: N-[3-[2-[3-(4-amino-2-methylbenzo[g]benzimidazol-1-yl)propoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
• SMILES: Cc1nc2c(N)cc3ccccc3c2n1CCCOCCOCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12
• InChI: InChI=1S/C32H39N5O4S/c1-23-35-31-28(33)22-24-10-4-5-11-25(24)32(31)37(23)17-9-19-41-21-20-40-18-8-16-34-42(38,39)30-15-7-12-26-27(30)13-6-14-29(26)36(2)3/h4-7,10-15,22,34H,8-9,16-21,33H2,1-3H3
• InChIKey: QTTLGGULIKSLEG-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.76
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-(4-amino-2-methylbenzo[g]benzimidazol-1-yl)propoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide?

The IUPAC name of N-[3-[2-[3-(4-amino-2-methylbenzo[g]benzimidazol-1-yl)propoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide (CID 58735342) is N-[3-[2-[3-(4-amino-2-methylbenzo[g]benzimidazol-1-yl)propoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide.

What is the SMILES notation for N-[3-[2-[3-(4-amino-2-methylbenzo[g]benzimidazol-1-yl)propoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide?

The canonical SMILES for N-[3-[2-[3-(4-amino-2-methylbenzo[g]benzimidazol-1-yl)propoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide is Cc1nc2c(N)cc3ccccc3c2n1CCCOCCOCCCNS(=O)(=O)c1cccc2c(N(C)C)cccc12.

What is the InChIKey of N-[3-[2-[3-(4-amino-2-methylbenzo[g]benzimidazol-1-yl)propoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide?

The InChIKey is QTTLGGULIKSLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O4S/c1-23-35-31-28(33)22-24-10-4-5-11-25(24)32(31)37(23)17-9-19-41-21-20-40-18-8-16-34-42(38,39)30-15-7-12-26-27(30)13-6-14-29(26)36(2)3/h4-7,10-15,22,34H,8-9,16-21,33H2,1-3H3.

What are the key properties of N-[3-[2-[3-(4-amino-2-methylbenzo[g]benzimidazol-1-yl)propoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide?

N-[3-[2-[3-(4-amino-2-methylbenzo[g]benzimidazol-1-yl)propoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide has a molecular weight of 589.76 g/mol, XLogP of 5.09, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[3-(4-amino-2-methylbenzo[g]benzimidazol-1-yl)propoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide is sourced from PubChem (CID 58735342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).