4,11-diamino-2-[2-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfonyl]ethyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone

C24H20N4O8S — CID 91528901

About 4,11-diamino-2-[2-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfonyl]ethyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone

4,11-diamino-2-[2-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfonyl]ethyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone (PubChem CID 91528901) has the molecular formula C24H20N4O8S and a molecular weight of 524.51 g/mol. Its IUPAC name is 4,11-diamino-2-[2-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfonyl]ethyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone.

Molecular Properties

• Compound Name: 4,11-diamino-2-[2-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfonyl]ethyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone
• PubChem CID: 91528901
• Molecular Formula: C24H20N4O8S
• Molecular Weight: 524.51 g/mol
• Exact Mass: 524.10
• IUPAC Name: 4,11-diamino-2-[2-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfonyl]ethyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone
• SMILES: Nc1c2c(=O)c3ccccc3c(=O)c2c(N)c2c(=O)n(CCS(=O)(=O)CCn3c(O)ccc3O)c(=O)c12
• InChI: InChI=1S/C24H20N4O8S/c25-19-15-16(22(32)12-4-2-1-3-11(12)21(15)31)20(26)18-17(19)23(33)28(24(18)34)8-10-37(35,36)9-7-27-13(29)5-6-14(27)30/h1-6,29-30H,7-10,25-26H2
• InChIKey: AUJODJIDYBQQRE-UHFFFAOYSA-N
• XLogP: -0.24
• TPSA: 204.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.51
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,11-diamino-2-[2-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfonyl]ethyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone?

The IUPAC name of 4,11-diamino-2-[2-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfonyl]ethyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone (CID 91528901) is 4,11-diamino-2-[2-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfonyl]ethyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone.

What is the SMILES notation for 4,11-diamino-2-[2-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfonyl]ethyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone?

The canonical SMILES for 4,11-diamino-2-[2-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfonyl]ethyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone is Nc1c2c(=O)c3ccccc3c(=O)c2c(N)c2c(=O)n(CCS(=O)(=O)CCn3c(O)ccc3O)c(=O)c12.

What is the InChIKey of 4,11-diamino-2-[2-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfonyl]ethyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone?

The InChIKey is AUJODJIDYBQQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O8S/c25-19-15-16(22(32)12-4-2-1-3-11(12)21(15)31)20(26)18-17(19)23(33)28(24(18)34)8-10-37(35,36)9-7-27-13(29)5-6-14(27)30/h1-6,29-30H,7-10,25-26H2.

What are the key properties of 4,11-diamino-2-[2-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfonyl]ethyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone?

4,11-diamino-2-[2-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfonyl]ethyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone has a molecular weight of 524.51 g/mol, XLogP of -0.24, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11-diamino-2-[2-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfonyl]ethyl]naphtho[2,3-f]isoindole-1,3,5,10-tetrone is sourced from PubChem (CID 91528901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).