3-[2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid

C19H32N4O10S3 — CID 170353097

About 3-[2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid

3-[2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid (PubChem CID 170353097) has the molecular formula C19H32N4O10S3 and a molecular weight of 572.68 g/mol. Its IUPAC name is 3-[2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid
• PubChem CID: 170353097
• Molecular Formula: C19H32N4O10S3
• Molecular Weight: 572.68 g/mol
• Exact Mass: 572.13
• IUPAC Name: 3-[2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid
• SMILES: CN1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)CCC1
• InChI: InChI=1S/C19H32N4O10S3/c1-20-8-2-12-22(13-3-9-20)36(32,33)19-16-17(23(24)25)6-7-18(19)21(10-4-14-34(26,27)28)11-5-15-35(29,30)31/h6-7,16H,2-5,8-15H2,1H3,(H,26,27,28)(H,29,30,31)
• InChIKey: JDBFMUUAZKMRIC-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 195.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.68
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid (CID 170353097) is 3-[2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid is CN1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N(CCCS(=O)(=O)O)CCCS(=O)(=O)O)CCC1.

What is the InChIKey of 3-[2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid?

The InChIKey is JDBFMUUAZKMRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O10S3/c1-20-8-2-12-22(13-3-9-20)36(32,33)19-16-17(23(24)25)6-7-18(19)21(10-4-14-34(26,27)28)11-5-15-35(29,30)31/h6-7,16H,2-5,8-15H2,1H3,(H,26,27,28)(H,29,30,31).

What are the key properties of 3-[2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid?

3-[2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid has a molecular weight of 572.68 g/mol, XLogP of 0.67, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(5-methyl-1,5-diazocan-1-yl)sulfonyl]-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid is sourced from PubChem (CID 170353097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).