2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid;1-amino-4-(naphthalen-1-ylamino)-9,10-dioxoanthracene-2-sulfonic acid

C45H29FN4O12S2 — CID 175572470

About 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid;1-amino-4-(naphthalen-1-ylamino)-9,10-dioxoanthracene-2-sulfonic acid

2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid;1-amino-4-(naphthalen-1-ylamino)-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 175572470) has the molecular formula C45H29FN4O12S2 and a molecular weight of 900.88 g/mol. Its IUPAC name is 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid;1-amino-4-(naphthalen-1-ylamino)-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

• Compound Name: 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid;1-amino-4-(naphthalen-1-ylamino)-9,10-dioxoanthracene-2-sulfonic acid
• PubChem CID: 175572470
• Molecular Formula: C45H29FN4O12S2
• Molecular Weight: 900.88 g/mol
• Exact Mass: 900.12
• IUPAC Name: 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid;1-amino-4-(naphthalen-1-ylamino)-9,10-dioxoanthracene-2-sulfonic acid
• SMILES: Nc1c(S(=O)(=O)O)cc(Nc2ccc(F)cc2C(=O)O)c2c1C(=O)c1ccccc1C2=O.Nc1c(S(=O)(=O)O)cc(Nc2cccc3ccccc23)c2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C24H16N2O5S.C21H13FN2O7S/c25-22-19(32(29,30)31)12-18(26-17-11-5-7-13-6-1-2-8-14(13)17)20-21(22)24(28)16-10-4-3-9-15(16)23(20)27;22-9-5-6-13(12(7-9)21(27)28)24-14-8-15(32(29,30)31)18(23)17-16(14)19(25)10-3-1-2-4-11(10)20(17)26/h1-12,26H,25H2,(H,29,30,31);1-8,24H,23H2,(H,27,28)(H,29,30,31)
• InChIKey: FRINQGCDJKJJPM-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 290.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	900.88
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid;1-amino-4-(naphthalen-1-ylamino)-9,10-dioxoanthracene-2-sulfonic acid?

The IUPAC name of 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid;1-amino-4-(naphthalen-1-ylamino)-9,10-dioxoanthracene-2-sulfonic acid (CID 175572470) is 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid;1-amino-4-(naphthalen-1-ylamino)-9,10-dioxoanthracene-2-sulfonic acid.

What is the SMILES notation for 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid;1-amino-4-(naphthalen-1-ylamino)-9,10-dioxoanthracene-2-sulfonic acid?

The canonical SMILES for 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid;1-amino-4-(naphthalen-1-ylamino)-9,10-dioxoanthracene-2-sulfonic acid is Nc1c(S(=O)(=O)O)cc(Nc2ccc(F)cc2C(=O)O)c2c1C(=O)c1ccccc1C2=O.Nc1c(S(=O)(=O)O)cc(Nc2cccc3ccccc23)c2c1C(=O)c1ccccc1C2=O.

What is the InChIKey of 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid;1-amino-4-(naphthalen-1-ylamino)-9,10-dioxoanthracene-2-sulfonic acid?

The InChIKey is FRINQGCDJKJJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O5S.C21H13FN2O7S/c25-22-19(32(29,30)31)12-18(26-17-11-5-7-13-6-1-2-8-14(13)17)20-21(22)24(28)16-10-4-3-9-15(16)23(20)27;22-9-5-6-13(12(7-9)21(27)28)24-14-8-15(32(29,30)31)18(23)17-16(14)19(25)10-3-1-2-4-11(10)20(17)26/h1-12,26H,25H2,(H,29,30,31);1-8,24H,23H2,(H,27,28)(H,29,30,31).

What are the key properties of 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid;1-amino-4-(naphthalen-1-ylamino)-9,10-dioxoanthracene-2-sulfonic acid?

2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid;1-amino-4-(naphthalen-1-ylamino)-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 900.88 g/mol, XLogP of 7.06, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-5-fluorobenzoic acid;1-amino-4-(naphthalen-1-ylamino)-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 175572470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).