2-[[4-chloro-6-[3-[(2E)-2-[8-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-sulfobenzoic acid

C36H26Cl2N12O15S4 — CID 6912075

About 2-[[4-chloro-6-[3-[(2E)-2-[8-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-sulfobenzoic acid

2-[[4-chloro-6-[3-[(2E)-2-[8-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-sulfobenzoic acid (PubChem CID 6912075) has the molecular formula C36H26Cl2N12O15S4 and a molecular weight of 1065.85 g/mol. Its IUPAC name is 2-[[4-chloro-6-[3-[(2E)-2-[8-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-sulfobenzoic acid.

Molecular Properties

• Compound Name: 2-[[4-chloro-6-[3-[(2E)-2-[8-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-sulfobenzoic acid
• PubChem CID: 6912075
• Molecular Formula: C36H26Cl2N12O15S4
• Molecular Weight: 1065.85 g/mol
• Exact Mass: 1063.99
• IUPAC Name: 2-[[4-chloro-6-[3-[(2E)-2-[8-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-sulfobenzoic acid
• SMILES: CN(c1ccccc1)c1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\Nc2cc(Nc4nc(Cl)nc(Nc5ccc(S(=O)(=O)O)cc5C(=O)O)n4)ccc2S(=O)(=O)O)C(S(=O)(=O)O)=C3)n1
• InChI: InChI=1S/C36H26Cl2N12O15S4/c1-50(18-5-3-2-4-6-18)36-45-32(38)44-35(47-36)41-24-15-20(67(57,58)59)11-16-12-26(69(63,64)65)28(29(51)27(16)24)49-48-23-13-17(7-10-25(23)68(60,61)62)39-33-42-31(37)43-34(46-33)40-22-9-8-19(66(54,55)56)14-21(22)30(52)53/h2-15,48H,1H3,(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,41,44,45,47)(H2,39,40,42,43,46)/b49-28-
• InChIKey: JVTOLSYBXKGABP-BAGHBTBASA-N
• XLogP: 4.69
• TPSA: 412.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.85
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 2-[[4-chloro-6-[3-[(2E)-2-[8-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-sulfobenzoic acid?

The IUPAC name of 2-[[4-chloro-6-[3-[(2E)-2-[8-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-sulfobenzoic acid (CID 6912075) is 2-[[4-chloro-6-[3-[(2E)-2-[8-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-sulfobenzoic acid.

What is the SMILES notation for 2-[[4-chloro-6-[3-[(2E)-2-[8-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-sulfobenzoic acid?

The canonical SMILES for 2-[[4-chloro-6-[3-[(2E)-2-[8-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-sulfobenzoic acid is CN(c1ccccc1)c1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc3c2C(=O)/C(=N\Nc2cc(Nc4nc(Cl)nc(Nc5ccc(S(=O)(=O)O)cc5C(=O)O)n4)ccc2S(=O)(=O)O)C(S(=O)(=O)O)=C3)n1.

What is the InChIKey of 2-[[4-chloro-6-[3-[(2E)-2-[8-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-sulfobenzoic acid?

The InChIKey is JVTOLSYBXKGABP-BAGHBTBASA-N. The full InChI is InChI=1S/C36H26Cl2N12O15S4/c1-50(18-5-3-2-4-6-18)36-45-32(38)44-35(47-36)41-24-15-20(67(57,58)59)11-16-12-26(69(63,64)65)28(29(51)27(16)24)49-48-23-13-17(7-10-25(23)68(60,61)62)39-33-42-31(37)43-34(46-33)40-22-9-8-19(66(54,55)56)14-21(22)30(52)53/h2-15,48H,1H3,(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,41,44,45,47)(H2,39,40,42,43,46)/b49-28-.

What are the key properties of 2-[[4-chloro-6-[3-[(2E)-2-[8-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-sulfobenzoic acid?

2-[[4-chloro-6-[3-[(2E)-2-[8-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-sulfobenzoic acid has a molecular weight of 1065.85 g/mol, XLogP of 4.69, 15 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-chloro-6-[3-[(2E)-2-[8-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-1-oxo-3,6-disulfonaphthalen-2-ylidene]hydrazinyl]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-sulfobenzoic acid is sourced from PubChem (CID 6912075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).