1-N-(2,3-diaminopropyl)-4-imidazo[1,2-a]pyridin-8-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

C₁₇H₂₀N₁₀O₄S₂ — CID 135310687

About 1-N-(2,3-diaminopropyl)-4-imidazo[1,2-a]pyridin-8-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide

1-N-(2,3-diaminopropyl)-4-imidazo[1,2-a]pyridin-8-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (PubChem CID 135310687) has the molecular formula C₁₇H₂₀N₁₀O₄S₂ and a molecular weight of 492.55 g/mol. Its IUPAC name is 1-N-(2,3-diaminopropyl)-4-imidazo[1,2-a]pyridin-8-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

Molecular Properties

• Compound Name: 1-N-(2,3-diaminopropyl)-4-imidazo[1,2-a]pyridin-8-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• PubChem CID: 135310687
• Molecular Formula: C₁₇H₂₀N₁₀O₄S₂
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.11
• IUPAC Name: 1-N-(2,3-diaminopropyl)-4-imidazo[1,2-a]pyridin-8-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide
• SMILES: NCC(N)CNS(=O)(=O)c1ccc(-c2cccn3ccnc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
• InChI: InChI=1S/C17H20N10O4S2/c18-8-10(19)9-22-33(30,31)13-4-3-11(12-2-1-6-27-7-5-21-17(12)27)14(15(13)32(20,28)29)16-23-25-26-24-16/h1-7,10,22H,8-9,18-19H2,(H2,20,28,29)(H,23,24,25,26)
• InChIKey: UPTYLORMCUHQQZ-UHFFFAOYSA-N
• XLogP: -1.61
• TPSA: 230.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-N-(2,3-diaminopropyl)-4-imidazo[1,2-a]pyridin-8-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The IUPAC name of 1-N-(2,3-diaminopropyl)-4-imidazo[1,2-a]pyridin-8-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide (CID 135310687) is 1-N-(2,3-diaminopropyl)-4-imidazo[1,2-a]pyridin-8-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide.

What is the SMILES notation for 1-N-(2,3-diaminopropyl)-4-imidazo[1,2-a]pyridin-8-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The canonical SMILES for 1-N-(2,3-diaminopropyl)-4-imidazo[1,2-a]pyridin-8-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is NCC(N)CNS(=O)(=O)c1ccc(-c2cccn3ccnc23)c(-c2nn[nH]n2)c1S(N)(=O)=O.

What is the InChIKey of 1-N-(2,3-diaminopropyl)-4-imidazo[1,2-a]pyridin-8-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

The InChIKey is UPTYLORMCUHQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N10O4S2/c18-8-10(19)9-22-33(30,31)13-4-3-11(12-2-1-6-27-7-5-21-17(12)27)14(15(13)32(20,28)29)16-23-25-26-24-16/h1-7,10,22H,8-9,18-19H2,(H2,20,28,29)(H,23,24,25,26).

What are the key properties of 1-N-(2,3-diaminopropyl)-4-imidazo[1,2-a]pyridin-8-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide?

1-N-(2,3-diaminopropyl)-4-imidazo[1,2-a]pyridin-8-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide has a molecular weight of 492.55 g/mol, XLogP of -1.61, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(2,3-diaminopropyl)-4-imidazo[1,2-a]pyridin-8-yl-3-(2H-tetrazol-5-yl)benzene-1,2-disulfonamide is sourced from PubChem (CID 135310687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135310687 — identifiers, structure, computed properties (public domain)

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