trisodium;4-[[4-anilino-6-[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]anilino]-1,3,5-triazin-2-yl]amino]-5-oxidonaphthalene-2,7-disulfonate

C32H21N8Na3O10S2 — CID 54725725

About trisodium;4-[[4-anilino-6-[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]anilino]-1,3,5-triazin-2-yl]amino]-5-oxidonaphthalene-2,7-disulfonate

trisodium;4-[[4-anilino-6-[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]anilino]-1,3,5-triazin-2-yl]amino]-5-oxidonaphthalene-2,7-disulfonate (PubChem CID 54725725) has the molecular formula C32H21N8Na3O10S2 and a molecular weight of 810.67 g/mol. Its IUPAC name is trisodium;4-[[4-anilino-6-[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]anilino]-1,3,5-triazin-2-yl]amino]-5-oxidonaphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: trisodium;4-[[4-anilino-6-[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]anilino]-1,3,5-triazin-2-yl]amino]-5-oxidonaphthalene-2,7-disulfonate
• PubChem CID: 54725725
• Molecular Formula: C32H21N8Na3O10S2
• Molecular Weight: 810.67 g/mol
• Exact Mass: 810.05
• IUPAC Name: trisodium;4-[[4-anilino-6-[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]anilino]-1,3,5-triazin-2-yl]amino]-5-oxidonaphthalene-2,7-disulfonate
• SMILES: O=C(O)C1=C/C(=N\Nc2ccc(Nc3nc(Nc4ccccc4)nc(Nc4cc(S(=O)(=O)[O-])cc5cc(S(=O)(=O)[O-])cc([O-])c45)n3)cc2)C=CC1=O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C32H24N8O10S2.3Na/c41-26-11-10-21(14-24(26)29(43)44)40-39-20-8-6-19(7-9-20)34-31-36-30(33-18-4-2-1-3-5-18)37-32(38-31)35-25-15-22(51(45,46)47)12-17-13-23(52(48,49)50)16-27(42)28(17)25;;;/h1-16,39,42H,(H,43,44)(H,45,46,47)(H,48,49,50)(H3,33,34,35,36,37,38);;;/q;3*+1/p-3/b40-21-
• InChIKey: WEIXDBWZXPCRCD-OHMXAAQHSA-K
• XLogP: -5.93
• TPSA: 290.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.67
LogP ≤ 5	-5.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;4-[[4-anilino-6-[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]anilino]-1,3,5-triazin-2-yl]amino]-5-oxidonaphthalene-2,7-disulfonate?

The IUPAC name of trisodium;4-[[4-anilino-6-[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]anilino]-1,3,5-triazin-2-yl]amino]-5-oxidonaphthalene-2,7-disulfonate (CID 54725725) is trisodium;4-[[4-anilino-6-[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]anilino]-1,3,5-triazin-2-yl]amino]-5-oxidonaphthalene-2,7-disulfonate.

What is the SMILES notation for trisodium;4-[[4-anilino-6-[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]anilino]-1,3,5-triazin-2-yl]amino]-5-oxidonaphthalene-2,7-disulfonate?

The canonical SMILES for trisodium;4-[[4-anilino-6-[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]anilino]-1,3,5-triazin-2-yl]amino]-5-oxidonaphthalene-2,7-disulfonate is O=C(O)C1=C/C(=N\Nc2ccc(Nc3nc(Nc4ccccc4)nc(Nc4cc(S(=O)(=O)[O-])cc5cc(S(=O)(=O)[O-])cc([O-])c45)n3)cc2)C=CC1=O.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;4-[[4-anilino-6-[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]anilino]-1,3,5-triazin-2-yl]amino]-5-oxidonaphthalene-2,7-disulfonate?

The InChIKey is WEIXDBWZXPCRCD-OHMXAAQHSA-K. The full InChI is InChI=1S/C32H24N8O10S2.3Na/c41-26-11-10-21(14-24(26)29(43)44)40-39-20-8-6-19(7-9-20)34-31-36-30(33-18-4-2-1-3-5-18)37-32(38-31)35-25-15-22(51(45,46)47)12-17-13-23(52(48,49)50)16-27(42)28(17)25;;;/h1-16,39,42H,(H,43,44)(H,45,46,47)(H,48,49,50)(H3,33,34,35,36,37,38);;;/q;3*+1/p-3/b40-21-;;;.

What are the key properties of trisodium;4-[[4-anilino-6-[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]anilino]-1,3,5-triazin-2-yl]amino]-5-oxidonaphthalene-2,7-disulfonate?

trisodium;4-[[4-anilino-6-[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]anilino]-1,3,5-triazin-2-yl]amino]-5-oxidonaphthalene-2,7-disulfonate has a molecular weight of 810.67 g/mol, XLogP of -5.93, 11 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;4-[[4-anilino-6-[4-[(2Z)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]anilino]-1,3,5-triazin-2-yl]amino]-5-oxidonaphthalene-2,7-disulfonate is sourced from PubChem (CID 54725725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).