2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid

C40H27N7O15S3 — CID 136898765

About 2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid

2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid (PubChem CID 136898765) has the molecular formula C40H27N7O15S3 and a molecular weight of 941.89 g/mol. Its IUPAC name is 2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid
• PubChem CID: 136898765
• Molecular Formula: C40H27N7O15S3
• Molecular Weight: 941.89 g/mol
• Exact Mass: 941.07
• IUPAC Name: 2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid
• SMILES: Cn1c(=O)c(C(=O)c2cccc(S(=O)(=O)O)c2)c2c3c(c(Nc4cc(/N=c5\[nH]c(O)n/c(=N\c6ccccc6C(=O)O)[nH]5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2
• InChI: InChI=1S/C40H27N7O15S3/c1-47-27-14-13-24(31-32(27)30(20-9-2-3-10-21(20)35(31)49)33(36(47)50)34(48)18-7-6-8-19(15-18)63(54,55)56)41-25-16-26(29(65(60,61)62)17-28(25)64(57,58)59)43-39-44-38(45-40(53)46-39)42-23-12-5-4-11-22(23)37(51)52/h2-17,41H,1H3,(H,51,52)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,42,43,44,45,46,53)
• InChIKey: KLLSKUGKYOMULY-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 358.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.89
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid?

The IUPAC name of 2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid (CID 136898765) is 2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid.

What is the SMILES notation for 2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid?

The canonical SMILES for 2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid is Cn1c(=O)c(C(=O)c2cccc(S(=O)(=O)O)c2)c2c3c(c(Nc4cc(/N=c5\[nH]c(O)n/c(=N\c6ccccc6C(=O)O)[nH]5)c(S(=O)(=O)O)cc4S(=O)(=O)O)ccc31)C(=O)c1ccccc1-2.

What is the InChIKey of 2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid?

The InChIKey is KLLSKUGKYOMULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N7O15S3/c1-47-27-14-13-24(31-32(27)30(20-9-2-3-10-21(20)35(31)49)33(36(47)50)34(48)18-7-6-8-19(15-18)63(54,55)56)41-25-16-26(29(65(60,61)62)17-28(25)64(57,58)59)43-39-44-38(45-40(53)46-39)42-23-12-5-4-11-22(23)37(51)52/h2-17,41H,1H3,(H,51,52)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,42,43,44,45,46,53).

What are the key properties of 2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid?

2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid has a molecular weight of 941.89 g/mol, XLogP of 3.38, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-hydroxy-2-[5-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-2,4-disulfophenyl]imino-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid is sourced from PubChem (CID 136898765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).