sodium 3-[[N-ethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate

C30H29N2NaO6S2 — CID 20652641

IUPACsodium 3-[[N-ethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate
SMILESCCN=C1C=CC(=C(c2ccc(N(CC)Cc3cccc(S(=O)(=O)[O-])c3)cc2)c2ccccc2S(=O)(=O)O)C=C1.[Na+]
InChIInChI=1S/C30H30N2O6S2.Na/c1-3-31-25-16-12-23(13-17-25)30(28-10-5-6-11-29(28)40(36,37)38)24-14-18-26(19-15-24)32(4-2)21-22-8-7-9-27(20-22)39(33,34)35;/h5-20H,3-4,21H2,1-2H3,(H,33,34,35)(H,36,37,38);/q;+1/p-1/b30-23-,31-25+;
InChIKeyAOQCBTQZGANETP-NQDNFLAYSA-M
MW600.69 g/mol
LogP2.26
Rot. Bonds9

About sodium 3-[[N-ethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate

sodium 3-[[N-ethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate (PubChem CID 20652641) has the molecular formula C30H29N2NaO6S2 and a molecular weight of 600.69 g/mol. Its IUPAC name is sodium 3-[[N-ethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate.

Molecular Properties

Compound Namesodium 3-[[N-ethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate
PubChem CID20652641
Molecular FormulaC30H29N2NaO6S2
Molecular Weight600.69 g/mol
Exact Mass600.14
IUPAC Namesodium 3-[[N-ethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate
SMILESCCN=C1C=CC(=C(c2ccc(N(CC)Cc3cccc(S(=O)(=O)[O-])c3)cc2)c2ccccc2S(=O)(=O)O)C=C1.[Na+]
InChIInChI=1S/C30H30N2O6S2.Na/c1-3-31-25-16-12-23(13-17-25)30(28-10-5-6-11-29(28)40(36,37)38)24-14-18-26(19-15-24)32(4-2)21-22-8-7-9-27(20-22)39(33,34)35;/h5-20H,3-4,21H2,1-2H3,(H,33,34,35)(H,36,37,38);/q;+1/p-1/b30-23-,31-25+;
InChIKeyAOQCBTQZGANETP-NQDNFLAYSA-M
XLogP2.26
TPSA127.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.69
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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 sodium 3-[[N-ethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate?
The IUPAC name of sodium 3-[[N-ethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate (CID 20652641) is sodium 3-[[N-ethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate.
What is the SMILES notation for sodium 3-[[N-ethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate?
The canonical SMILES for sodium 3-[[N-ethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate is CCN=C1C=CC(=C(c2ccc(N(CC)Cc3cccc(S(=O)(=O)[O-])c3)cc2)c2ccccc2S(=O)(=O)O)C=C1.[Na+].
What is the InChIKey of sodium 3-[[N-ethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate?
The InChIKey is AOQCBTQZGANETP-NQDNFLAYSA-M. The full InChI is InChI=1S/C30H30N2O6S2.Na/c1-3-31-25-16-12-23(13-17-25)30(28-10-5-6-11-29(28)40(36,37)38)24-14-18-26(19-15-24)32(4-2)21-22-8-7-9-27(20-22)39(33,34)35;/h5-20H,3-4,21H2,1-2H3,(H,33,34,35)(H,36,37,38);/q;+1/p-1/b30-23-,31-25+;.
What are the key properties of sodium 3-[[N-ethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate?
sodium 3-[[N-ethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate has a molecular weight of 600.69 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[N-ethyl-4-[(4-ethyliminocyclohexa-2,5-dien-1-ylidene)-(2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate is sourced from PubChem (CID 20652641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).