CID 174053379

C37H34AlN2Na2O9S3 — CID 174053379

IUPAC—
SMILESCCN(Cc1ccc[c-]c1S(=O)(=O)O)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2[c-]c(S(=O)(=O)O)ccc2)cc1.[Al].[Na+].[Na+]
InChIInChI=1S/C37H35N2O9S3.Al.2Na/c1-3-38(25-27-9-7-12-34(23-27)49(40,41)42)32-19-15-28(16-20-32)37(30-11-8-13-35(24-30)50(43,44)45)29-17-21-33(22-18-29)39(4-2)26-31-10-5-6-14-36(31)51(46,47)48;;;/h5-13,15-23H,3-4,25-26H2,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48);;;/q-1;;2*+1/p-1
InChIKeyCXJWRJDKGGUEPR-UHFFFAOYSA-M
MW819.85 g/mol
LogP-1.06
Rot. Bonds12

About CID 174053379

CID 174053379 (PubChem CID 174053379) has the molecular formula C37H34AlN2Na2O9S3 and a molecular weight of 819.85 g/mol.

Molecular Properties

Compound NameCID 174053379
PubChem CID174053379
Molecular FormulaC37H34AlN2Na2O9S3
Molecular Weight819.85 g/mol
Exact Mass819.10
IUPAC Name—
SMILESCCN(Cc1ccc[c-]c1S(=O)(=O)O)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2[c-]c(S(=O)(=O)O)ccc2)cc1.[Al].[Na+].[Na+]
InChIInChI=1S/C37H35N2O9S3.Al.2Na/c1-3-38(25-27-9-7-12-34(23-27)49(40,41)42)32-19-15-28(16-20-32)37(30-11-8-13-35(24-30)50(43,44)45)29-17-21-33(22-18-29)39(4-2)26-31-10-5-6-14-36(31)51(46,47)48;;;/h5-13,15-23H,3-4,25-26H2,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48);;;/q-1;;2*+1/p-1
InChIKeyCXJWRJDKGGUEPR-UHFFFAOYSA-M
XLogP-1.06
TPSA172.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500819.85
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;3-[[ethyl-[4-[[4-[ethyl-[(2-sulfobenzene-3-id-1-yl)methyl]amino]phenyl]-(3-sulfobenzene-2-id-1-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azaniumyl]methyl]benzenesulfonate
CID 162786307
sodium 3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate
CID 20803
ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium
CID 59931742
diazanium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
CID 17559
dialuminum;tris(2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate)
CID 11979396
5-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2-hydroxybenzenesulfonate
CID 3400691
ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-[4-(4-propanoylanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium
CID 102178246
tetrasodium;3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-(2-sulfophenyl)methyl]anilino]methyl]benzenesulfonate;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-5-hydroxybenzenesulfonate
CID 159471107
[4-[[4-[benzyl(ethyl)amino]phenyl]-(2,6-dichlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
CID 162019847
sodium 3-[[[4-[[4-(4-ethoxyanilino)phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]amino]-2-methylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazaniumyl]methyl]benzenesulfonate
CID 101129220
4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[benzyl(ethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-disulfonate
CID 3838133
[4-[[4-[benzyl(ethyl)amino]phenyl]-[4-(4-ethoxyanilino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
CID 140792631

Frequently Asked Questions

What is the IUPAC name of CID 174053379?
The IUPAC name of CID 174053379 (CID 174053379) is not available.
What is the SMILES notation for CID 174053379?
The canonical SMILES for CID 174053379 is CCN(Cc1ccc[c-]c1S(=O)(=O)O)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2[c-]c(S(=O)(=O)O)ccc2)cc1.[Al].[Na+].[Na+].
What is the InChIKey of CID 174053379?
The InChIKey is CXJWRJDKGGUEPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H35N2O9S3.Al.2Na/c1-3-38(25-27-9-7-12-34(23-27)49(40,41)42)32-19-15-28(16-20-32)37(30-11-8-13-35(24-30)50(43,44)45)29-17-21-33(22-18-29)39(4-2)26-31-10-5-6-14-36(31)51(46,47)48;;;/h5-13,15-23H,3-4,25-26H2,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48);;;/q-1;;2*+1/p-1.
What are the key properties of CID 174053379?
CID 174053379 has a molecular weight of 819.85 g/mol, XLogP of -1.06, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174053379 is sourced from PubChem (CID 174053379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).