disodium;(3E)-7-amino-3-[[2-methyl-4-[3-methyl-4-[(2E)-2-(1-oxo-4-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate

C34H25N5Na2O8S2 — CID 5487676

IUPACdisodium;(3E)-7-amino-3-[[2-methyl-4-[3-methyl-4-[(2E)-2-(1-oxo-4-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate
SMILESCc1cc(-c2ccc(N/N=C3\C(=O)c4ccc(N)cc4C=C3S(=O)(=O)[O-])c(C)c2)ccc1N/N=C1\C=C(S(=O)(=O)[O-])c2ccccc2C1=O.[Na+].[Na+]
InChIInChI=1S/C34H27N5O8S2.2Na/c1-18-13-20(7-11-27(18)36-38-29-17-30(48(42,43)44)25-5-3-4-6-26(25)33(29)40)21-8-12-28(19(2)14-21)37-39-32-31(49(45,46)47)16-22-15-23(35)9-10-24(22)34(32)41;;/h3-17,36-37H,35H2,1-2H3,(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2/b38-29+,39-32-;;
InChIKeyMVENAYZYQNBBOE-HXWKZUSLSA-L
MW741.72 g/mol
LogP-1.34
Rot. Bonds7

About disodium;(3E)-7-amino-3-[[2-methyl-4-[3-methyl-4-[(2E)-2-(1-oxo-4-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate

disodium;(3E)-7-amino-3-[[2-methyl-4-[3-methyl-4-[(2E)-2-(1-oxo-4-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate (PubChem CID 5487676) has the molecular formula C34H25N5Na2O8S2 and a molecular weight of 741.72 g/mol. Its IUPAC name is disodium;(3E)-7-amino-3-[[2-methyl-4-[3-methyl-4-[(2E)-2-(1-oxo-4-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate.

Molecular Properties

Compound Namedisodium;(3E)-7-amino-3-[[2-methyl-4-[3-methyl-4-[(2E)-2-(1-oxo-4-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate
PubChem CID5487676
Molecular FormulaC34H25N5Na2O8S2
Molecular Weight741.72 g/mol
Exact Mass741.09
IUPAC Namedisodium;(3E)-7-amino-3-[[2-methyl-4-[3-methyl-4-[(2E)-2-(1-oxo-4-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate
SMILESCc1cc(-c2ccc(N/N=C3\C(=O)c4ccc(N)cc4C=C3S(=O)(=O)[O-])c(C)c2)ccc1N/N=C1\C=C(S(=O)(=O)[O-])c2ccccc2C1=O.[Na+].[Na+]
InChIInChI=1S/C34H27N5O8S2.2Na/c1-18-13-20(7-11-27(18)36-38-29-17-30(48(42,43)44)25-5-3-4-6-26(25)33(29)40)21-8-12-28(19(2)14-21)37-39-32-31(49(45,46)47)16-22-15-23(35)9-10-24(22)34(32)41;;/h3-17,36-37H,35H2,1-2H3,(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2/b38-29+,39-32-;;
InChIKeyMVENAYZYQNBBOE-HXWKZUSLSA-L
XLogP-1.34
TPSA223.34 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.72
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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'}

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Related Compounds

tetrasodium;(3E)-7-amino-4-oxo-3-[[6-sulfonato-4-[[6-sulfonato-4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonate
CID 56842295
Evans Blue Dye
CID 9566057
disodium;(3E)-3-[[4-[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylate
CID 6506414
Direct blue 14 (70% dye content)
CID 9562061
CI Direct red 23
CID 20843802
tetrasodium;3-[[4-[[4-[(2E)-2-(6-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]-6-sulfonatonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate
CID 9566060
disodium;(3Z)-3-[[3-methyl-4-[2-methyl-4-[(2Z)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
CID 9570161
trisodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(7-amino-1-oxo-3-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
CID 9570108
tetrasodium;(3Z)-5-amino-3-[[4-[4-[(2Z)-2-(8-amino-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
CID 9570116
tetrasodium;(3E)-5-amino-3-[[4-[4-[(2E)-2-(8-amino-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-methylphenyl]-2-methylphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate
CID 5359264
trisodium;(3E)-6-amino-3-[[(7Z)-7-[[4-[(4-amino-7-sulfonatonaphthalen-1-yl)diazenyl]phenyl]hydrazinylidene]-8-oxo-6-sulfonatonaphthalen-2-yl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate
CID 22833387
disodium;5-[(2E)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-[4-[(2Z)-2-(2-oxonaphthalen-1-ylidene)hydrazinyl]-2-sulfonatophenyl]benzenesulfonate
CID 22833483

Frequently Asked Questions

What is the IUPAC name of disodium;(3E)-7-amino-3-[[2-methyl-4-[3-methyl-4-[(2E)-2-(1-oxo-4-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate?
The IUPAC name of disodium;(3E)-7-amino-3-[[2-methyl-4-[3-methyl-4-[(2E)-2-(1-oxo-4-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate (CID 5487676) is disodium;(3E)-7-amino-3-[[2-methyl-4-[3-methyl-4-[(2E)-2-(1-oxo-4-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate.
What is the SMILES notation for disodium;(3E)-7-amino-3-[[2-methyl-4-[3-methyl-4-[(2E)-2-(1-oxo-4-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate?
The canonical SMILES for disodium;(3E)-7-amino-3-[[2-methyl-4-[3-methyl-4-[(2E)-2-(1-oxo-4-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate is Cc1cc(-c2ccc(N/N=C3\C(=O)c4ccc(N)cc4C=C3S(=O)(=O)[O-])c(C)c2)ccc1N/N=C1\C=C(S(=O)(=O)[O-])c2ccccc2C1=O.[Na+].[Na+].
What is the InChIKey of disodium;(3E)-7-amino-3-[[2-methyl-4-[3-methyl-4-[(2E)-2-(1-oxo-4-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate?
The InChIKey is MVENAYZYQNBBOE-HXWKZUSLSA-L. The full InChI is InChI=1S/C34H27N5O8S2.2Na/c1-18-13-20(7-11-27(18)36-38-29-17-30(48(42,43)44)25-5-3-4-6-26(25)33(29)40)21-8-12-28(19(2)14-21)37-39-32-31(49(45,46)47)16-22-15-23(35)9-10-24(22)34(32)41;;/h3-17,36-37H,35H2,1-2H3,(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2/b38-29+,39-32-;;.
What are the key properties of disodium;(3E)-7-amino-3-[[2-methyl-4-[3-methyl-4-[(2E)-2-(1-oxo-4-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate?
disodium;(3E)-7-amino-3-[[2-methyl-4-[3-methyl-4-[(2E)-2-(1-oxo-4-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate has a molecular weight of 741.72 g/mol, XLogP of -1.34, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(3E)-7-amino-3-[[2-methyl-4-[3-methyl-4-[(2E)-2-(1-oxo-4-sulfonatonaphthalen-2-ylidene)hydrazinyl]phenyl]phenyl]hydrazinylidene]-4-oxonaphthalene-2-sulfonate is sourced from PubChem (CID 5487676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).