disodium;2-[N-(carboxylatomethyl)-4-(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)anilino]acetate

C25H15N3Na2O6 — CID 56649144

IUPACdisodium;2-[N-(carboxylatomethyl)-4-(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)anilino]acetate
SMILESO=C([O-])CN(CC(=O)[O-])c1ccc(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)cc1.[Na+].[Na+]
InChIInChI=1S/C25H17N3O6.2Na/c29-19(30)11-28(12-20(31)32)14-7-5-13(6-8-14)25-26-18-10-9-17-21(22(18)27-25)24(34)16-4-2-1-3-15(16)23(17)33;;/h1-10H,11-12H2,(H,26,27)(H,29,30)(H,31,32);;/q;2*+1/p-2
InChIKeyWGMNUIWTHAIAEB-UHFFFAOYSA-L
MW499.39 g/mol
LogP-5.68
Rot. Bonds6

About disodium;2-[N-(carboxylatomethyl)-4-(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)anilino]acetate

disodium;2-[N-(carboxylatomethyl)-4-(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)anilino]acetate (PubChem CID 56649144) has the molecular formula C25H15N3Na2O6 and a molecular weight of 499.39 g/mol. Its IUPAC name is disodium;2-[N-(carboxylatomethyl)-4-(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)anilino]acetate.

Molecular Properties

Compound Namedisodium;2-[N-(carboxylatomethyl)-4-(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)anilino]acetate
PubChem CID56649144
Molecular FormulaC25H15N3Na2O6
Molecular Weight499.39 g/mol
Exact Mass499.08
IUPAC Namedisodium;2-[N-(carboxylatomethyl)-4-(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)anilino]acetate
SMILESO=C([O-])CN(CC(=O)[O-])c1ccc(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)cc1.[Na+].[Na+]
InChIInChI=1S/C25H17N3O6.2Na/c29-19(30)11-28(12-20(31)32)14-7-5-13(6-8-14)25-26-18-10-9-17-21(22(18)27-25)24(34)16-4-2-1-3-15(16)23(17)33;;/h1-10H,11-12H2,(H,26,27)(H,29,30)(H,31,32);;/q;2*+1/p-2
InChIKeyWGMNUIWTHAIAEB-UHFFFAOYSA-L
XLogP-5.68
TPSA146.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 5-5.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 11674223
2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 102455931
2-[(2-hydroxyethylamino)methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 10496003
5-[5-(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)thiophen-2-yl]thiophene-2-carbonitrile
CID 102471266
1,3-benzodioxole-5-carbaldehyde;2-(1,3-benzodioxol-5-yl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;1,2-diaminoanthracene-9,10-dione
CID 161100297
1,2-diaminoanthracene-9,10-dione;2-ethyl-3H-naphtho[3,2-e]benzimidazole-6,11-dione;propanal
CID 158131860
2-(4-chlorobutylsulfanyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 53357965
2-[(2-methylphenyl)methylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 53357961
2-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 53372105
4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoate
CID 3680939
2-(chloromethyl)-3H-naphtho[3,2-e]benzimidazole-6,11-dione;N-methylpropan-2-amine;2-[[methyl(propan-2-yl)amino]methyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione;oxolane
CID 157065645
2-(4-chlorophenyl)-5-nitro-4-phenyl-1H-benzimidazole
CID 67701808

Frequently Asked Questions

What is the IUPAC name of disodium;2-[N-(carboxylatomethyl)-4-(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)anilino]acetate?
The IUPAC name of disodium;2-[N-(carboxylatomethyl)-4-(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)anilino]acetate (CID 56649144) is disodium;2-[N-(carboxylatomethyl)-4-(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)anilino]acetate.
What is the SMILES notation for disodium;2-[N-(carboxylatomethyl)-4-(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)anilino]acetate?
The canonical SMILES for disodium;2-[N-(carboxylatomethyl)-4-(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)anilino]acetate is O=C([O-])CN(CC(=O)[O-])c1ccc(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)cc1.[Na+].[Na+].
What is the InChIKey of disodium;2-[N-(carboxylatomethyl)-4-(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)anilino]acetate?
The InChIKey is WGMNUIWTHAIAEB-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H17N3O6.2Na/c29-19(30)11-28(12-20(31)32)14-7-5-13(6-8-14)25-26-18-10-9-17-21(22(18)27-25)24(34)16-4-2-1-3-15(16)23(17)33;;/h1-10H,11-12H2,(H,26,27)(H,29,30)(H,31,32);;/q;2*+1/p-2.
What are the key properties of disodium;2-[N-(carboxylatomethyl)-4-(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)anilino]acetate?
disodium;2-[N-(carboxylatomethyl)-4-(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)anilino]acetate has a molecular weight of 499.39 g/mol, XLogP of -5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[N-(carboxylatomethyl)-4-(6,11-dioxo-3H-naphtho[2,3-e]benzimidazol-2-yl)anilino]acetate is sourced from PubChem (CID 56649144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).