CID 131852304

C27H26N2NaO7S2 — CID 131852304

IUPAC—
SMILESCN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)cc1.[Na]
InChIInChI=1S/C27H26N2O7S2.Na/c1-28(2)20-9-5-17(6-10-20)25(18-7-11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34,35)36;/h5-16H,1-4H3,(H2,31,32,33,34,35,36);
InChIKeyWCPVWGORDJAZNB-UHFFFAOYSA-N
MW577.64 g/mol
LogP3.02
Rot. Bonds5

About CID 131852304

CID 131852304 (PubChem CID 131852304) has the molecular formula C27H26N2NaO7S2 and a molecular weight of 577.64 g/mol.

Molecular Properties

Compound NameCID 131852304
PubChem CID131852304
Molecular FormulaC27H26N2NaO7S2
Molecular Weight577.64 g/mol
Exact Mass577.11
IUPAC Name—
SMILESCN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)cc1.[Na]
InChIInChI=1S/C27H26N2O7S2.Na/c1-28(2)20-9-5-17(6-10-20)25(18-7-11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34,35)36;/h5-16H,1-4H3,(H2,31,32,33,34,35,36);
InChIKeyWCPVWGORDJAZNB-UHFFFAOYSA-N
XLogP3.02
TPSA138.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.64
LogP ≤ 53.02
H-Bond Donors ≤ 52
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[[4,4-bis(azaniumylmethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-3-hydroxynaphthalene-2,7-disulfonate
CID 90470566
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 3468
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 11057
zinc;[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;tetrachloride
CID 170839980
4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]naphthalene-2,7-disulfonic acid
CID 98051674
[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 11294
bis([4-[[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);sulfate
CID 57358819
[4-[[4-(dimethylamino)phenyl]-[4-[[phenyl(sulfo)methyl]-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 131701233
[4-[(4-aminophenyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 14345208
[4-[[3-tert-butyl-5-(1-cyano-2-iminoethenyl)phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 12964456
bis([4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);4-[[4-(dimethylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N,N-dimethylaniline
CID 90660777
2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-5-sulfobenzenesulfonate
CID 4294647

Frequently Asked Questions

What is the IUPAC name of CID 131852304?
The IUPAC name of CID 131852304 (CID 131852304) is not available.
What is the SMILES notation for CID 131852304?
The canonical SMILES for CID 131852304 is CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)ccc23)cc1.[Na].
What is the InChIKey of CID 131852304?
The InChIKey is WCPVWGORDJAZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O7S2.Na/c1-28(2)20-9-5-17(6-10-20)25(18-7-11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34,35)36;/h5-16H,1-4H3,(H2,31,32,33,34,35,36);.
What are the key properties of CID 131852304?
CID 131852304 has a molecular weight of 577.64 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131852304 is sourced from PubChem (CID 131852304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).