trisodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfo-6-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate

C34H25N6Na3O16S4 — CID 22836623

About trisodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfo-6-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate

trisodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfo-6-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate (PubChem CID 22836623) has the molecular formula C34H25N6Na3O16S4 and a molecular weight of 970.84 g/mol. Its IUPAC name is trisodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfo-6-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: trisodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfo-6-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
• PubChem CID: 22836623
• Molecular Formula: C34H25N6Na3O16S4
• Molecular Weight: 970.84 g/mol
• Exact Mass: 969.99
• IUPAC Name: trisodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfo-6-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
• SMILES: COc1cc(-c2ccc(N/N=C3/C(=O)c4c(N)cc(S(=O)(=O)[O-])cc4C=C3S(=O)(=O)O)c(OC)c2)ccc1N/N=C1/C(=O)c2c(N)cc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C34H28N6O16S4.3Na/c1-55-25-9-15(3-5-23(25)37-39-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-21(35)29(17)33(31)41)16-4-6-24(26(10-16)56-2)38-40-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-22(36)30(18)34(32)42;;;/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3/b39-31+,40-32+
• InChIKey: BIEQXUPEEAJTTP-OPCAAGEYSA-K
• XLogP: -7.20
• TPSA: 379.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	970.84
LogP ≤ 5	-7.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfo-6-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate?

The IUPAC name of trisodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfo-6-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate (CID 22836623) is trisodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfo-6-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate.

What is the SMILES notation for trisodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfo-6-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate?

The canonical SMILES for trisodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfo-6-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate is COc1cc(-c2ccc(N/N=C3/C(=O)c4c(N)cc(S(=O)(=O)[O-])cc4C=C3S(=O)(=O)O)c(OC)c2)ccc1N/N=C1/C(=O)c2c(N)cc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)[O-].[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfo-6-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate?

The InChIKey is BIEQXUPEEAJTTP-OPCAAGEYSA-K. The full InChI is InChI=1S/C34H28N6O16S4.3Na/c1-55-25-9-15(3-5-23(25)37-39-31-27(59(49,50)51)11-17-7-19(57(43,44)45)13-21(35)29(17)33(31)41)16-4-6-24(26(10-16)56-2)38-40-32-28(60(52,53)54)12-18-8-20(58(46,47)48)14-22(36)30(18)34(32)42;;;/h3-14,37-38H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3/b39-31+,40-32+;;;.

What are the key properties of trisodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfo-6-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate?

trisodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfo-6-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate has a molecular weight of 970.84 g/mol, XLogP of -7.20, 11 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3-sulfo-6-sulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methoxyphenyl]-2-methoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate is sourced from PubChem (CID 22836623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).