CID 131852742

C37H36N2NaO6S2 — CID 131852742

IUPAC—
SMILESCCN(Cc1ccccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3ccccc3)C=C2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)[O-])cc1.[Na]
InChIInChI=1S/C37H36N2O6S2.Na/c1-3-38(26-28-11-7-5-8-12-28)32-19-15-30(16-20-32)37(35-24-23-34(46(40,41)42)25-36(35)47(43,44)45)31-17-21-33(22-18-31)39(4-2)27-29-13-9-6-10-14-29;/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45);
InChIKeyZCIOQSFCTTZDBE-UHFFFAOYSA-N
MW691.83 g/mol
LogP6.08
Rot. Bonds11

About CID 131852742

CID 131852742 (PubChem CID 131852742) has the molecular formula C37H36N2NaO6S2 and a molecular weight of 691.83 g/mol.

Molecular Properties

Compound NameCID 131852742
PubChem CID131852742
Molecular FormulaC37H36N2NaO6S2
Molecular Weight691.83 g/mol
Exact Mass691.19
IUPAC Name—
SMILESCCN(Cc1ccccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3ccccc3)C=C2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)[O-])cc1.[Na]
InChIInChI=1S/C37H36N2O6S2.Na/c1-3-38(26-28-11-7-5-8-12-28)32-19-15-30(16-20-32)37(35-24-23-34(46(40,41)42)25-36(35)47(43,44)45)31-17-21-33(22-18-31)39(4-2)27-29-13-9-6-10-14-29;/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45);
InChIKeyZCIOQSFCTTZDBE-UHFFFAOYSA-N
XLogP6.08
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.83
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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'}

Analyze CID 131852742 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-[benzyl(ethyl)amino]phenyl]-[4-[benzyl(ethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzene-1,3-disulfonate
CID 3838133
2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-5-sulfobenzenesulfonate
CID 4294647
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
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
(3-chlorosulfonylphenyl)methyl-ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 58892737
aluminum tris(4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate)
CID 73456712
sodium 3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate
CID 20803
[4-[[4-[benzyl(ethyl)amino]phenyl]-(2,6-dichlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
CID 162019847
sodium 2-[[4-[ethyl-[(3-oxidoperoxysulfanylphenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
CID 59002052
ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium
CID 59931742

Frequently Asked Questions

What is the IUPAC name of CID 131852742?
The IUPAC name of CID 131852742 (CID 131852742) is not available.
What is the SMILES notation for CID 131852742?
The canonical SMILES for CID 131852742 is CCN(Cc1ccccc1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3ccccc3)C=C2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)[O-])cc1.[Na].
What is the InChIKey of CID 131852742?
The InChIKey is ZCIOQSFCTTZDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O6S2.Na/c1-3-38(26-28-11-7-5-8-12-28)32-19-15-30(16-20-32)37(35-24-23-34(46(40,41)42)25-36(35)47(43,44)45)31-17-21-33(22-18-31)39(4-2)27-29-13-9-6-10-14-29;/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45);.
What are the key properties of CID 131852742?
CID 131852742 has a molecular weight of 691.83 g/mol, XLogP of 6.08, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131852742 is sourced from PubChem (CID 131852742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).