disodium;3-[(4-amino-3-sulfonatophenyl)-(4-amino-3-sulfophenyl)methylidene]-6-imino-5-methylcyclohexa-1,4-diene-1-sulfonate;2H-chromene

C29H25N3Na2O10S3 — CID 173138793

IUPACdisodium;3-[(4-amino-3-sulfonatophenyl)-(4-amino-3-sulfophenyl)methylidene]-6-imino-5-methylcyclohexa-1,4-diene-1-sulfonate;2H-chromene
SMILESC1=Cc2ccccc2OC1.[H]/N=C1\C(C)=CC(=C(c2ccc(N)c(S(=O)(=O)[O-])c2)c2ccc(N)c(S(=O)(=O)O)c2)C=C1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C20H19N3O9S3.C9H8O.2Na/c1-10-6-13(9-18(20(10)23)35(30,31)32)19(11-2-4-14(21)16(7-11)33(24,25)26)12-3-5-15(22)17(8-12)34(27,28)29;1-2-6-9-8(4-1)5-3-7-10-9;;/h2-9,23H,21-22H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32);1-6H,7H2;;/q;;2*+1/p-2/b23-20+;;;
InChIKeyXCLVCYYEBMGDEP-RPAGOMEVSA-L
MW717.71 g/mol
LogP-2.69
Rot. Bonds5

About disodium;3-[(4-amino-3-sulfonatophenyl)-(4-amino-3-sulfophenyl)methylidene]-6-imino-5-methylcyclohexa-1,4-diene-1-sulfonate;2H-chromene

disodium;3-[(4-amino-3-sulfonatophenyl)-(4-amino-3-sulfophenyl)methylidene]-6-imino-5-methylcyclohexa-1,4-diene-1-sulfonate;2H-chromene (PubChem CID 173138793) has the molecular formula C29H25N3Na2O10S3 and a molecular weight of 717.71 g/mol. Its IUPAC name is disodium;3-[(4-amino-3-sulfonatophenyl)-(4-amino-3-sulfophenyl)methylidene]-6-imino-5-methylcyclohexa-1,4-diene-1-sulfonate;2H-chromene.

Molecular Properties

Compound Namedisodium;3-[(4-amino-3-sulfonatophenyl)-(4-amino-3-sulfophenyl)methylidene]-6-imino-5-methylcyclohexa-1,4-diene-1-sulfonate;2H-chromene
PubChem CID173138793
Molecular FormulaC29H25N3Na2O10S3
Molecular Weight717.71 g/mol
Exact Mass717.05
IUPAC Namedisodium;3-[(4-amino-3-sulfonatophenyl)-(4-amino-3-sulfophenyl)methylidene]-6-imino-5-methylcyclohexa-1,4-diene-1-sulfonate;2H-chromene
SMILESC1=Cc2ccccc2OC1.[H]/N=C1\C(C)=CC(=C(c2ccc(N)c(S(=O)(=O)[O-])c2)c2ccc(N)c(S(=O)(=O)O)c2)C=C1S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C20H19N3O9S3.C9H8O.2Na/c1-10-6-13(9-18(20(10)23)35(30,31)32)19(11-2-4-14(21)16(7-11)33(24,25)26)12-3-5-15(22)17(8-12)34(27,28)29;1-2-6-9-8(4-1)5-3-7-10-9;;/h2-9,23H,21-22H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32);1-6H,7H2;;/q;;2*+1/p-2/b23-20+;;;
InChIKeyXCLVCYYEBMGDEP-RPAGOMEVSA-L
XLogP-2.69
TPSA253.89 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.71
LogP ≤ 5-2.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;3-[(4-amino-3-sulfonatophenyl)-(4-amino-3-sulfophenyl)methylidene]-6-imino-5-methylcyclohexa-1,4-diene-1-sulfonate;2H-chromene?
The IUPAC name of disodium;3-[(4-amino-3-sulfonatophenyl)-(4-amino-3-sulfophenyl)methylidene]-6-imino-5-methylcyclohexa-1,4-diene-1-sulfonate;2H-chromene (CID 173138793) is disodium;3-[(4-amino-3-sulfonatophenyl)-(4-amino-3-sulfophenyl)methylidene]-6-imino-5-methylcyclohexa-1,4-diene-1-sulfonate;2H-chromene.
What is the SMILES notation for disodium;3-[(4-amino-3-sulfonatophenyl)-(4-amino-3-sulfophenyl)methylidene]-6-imino-5-methylcyclohexa-1,4-diene-1-sulfonate;2H-chromene?
The canonical SMILES for disodium;3-[(4-amino-3-sulfonatophenyl)-(4-amino-3-sulfophenyl)methylidene]-6-imino-5-methylcyclohexa-1,4-diene-1-sulfonate;2H-chromene is C1=Cc2ccccc2OC1.[H]/N=C1\C(C)=CC(=C(c2ccc(N)c(S(=O)(=O)[O-])c2)c2ccc(N)c(S(=O)(=O)O)c2)C=C1S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-[(4-amino-3-sulfonatophenyl)-(4-amino-3-sulfophenyl)methylidene]-6-imino-5-methylcyclohexa-1,4-diene-1-sulfonate;2H-chromene?
The InChIKey is XCLVCYYEBMGDEP-RPAGOMEVSA-L. The full InChI is InChI=1S/C20H19N3O9S3.C9H8O.2Na/c1-10-6-13(9-18(20(10)23)35(30,31)32)19(11-2-4-14(21)16(7-11)33(24,25)26)12-3-5-15(22)17(8-12)34(27,28)29;1-2-6-9-8(4-1)5-3-7-10-9;;/h2-9,23H,21-22H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32);1-6H,7H2;;/q;;2*+1/p-2/b23-20+;;;.
What are the key properties of disodium;3-[(4-amino-3-sulfonatophenyl)-(4-amino-3-sulfophenyl)methylidene]-6-imino-5-methylcyclohexa-1,4-diene-1-sulfonate;2H-chromene?
disodium;3-[(4-amino-3-sulfonatophenyl)-(4-amino-3-sulfophenyl)methylidene]-6-imino-5-methylcyclohexa-1,4-diene-1-sulfonate;2H-chromene has a molecular weight of 717.71 g/mol, XLogP of -2.69, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[(4-amino-3-sulfonatophenyl)-(4-amino-3-sulfophenyl)methylidene]-6-imino-5-methylcyclohexa-1,4-diene-1-sulfonate;2H-chromene is sourced from PubChem (CID 173138793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).