sodium (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate

C26H21N2NaO3 — CID 23673318

IUPACsodium (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
SMILESCc1cc2ncn(C/C=C3\c4ccccc4COc4ccc(C(=O)[O-])cc43)c2cc1C.[Na+]
InChIInChI=1S/C26H22N2O3.Na/c1-16-11-23-24(12-17(16)2)28(15-27-23)10-9-21-20-6-4-3-5-19(20)14-31-25-8-7-18(26(29)30)13-22(21)25;/h3-9,11-13,15H,10,14H2,1-2H3,(H,29,30);/q;+1/p-1/b21-9+;
InChIKeyKWELWDMCBFWKQN-CSFJJMQLSA-M
MW432.46 g/mol
LogP1.04
Rot. Bonds3

About sodium (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate

sodium (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate (PubChem CID 23673318) has the molecular formula C26H21N2NaO3 and a molecular weight of 432.46 g/mol. Its IUPAC name is sodium (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate.

Molecular Properties

Compound Namesodium (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
PubChem CID23673318
Molecular FormulaC26H21N2NaO3
Molecular Weight432.46 g/mol
Exact Mass432.14
IUPAC Namesodium (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
SMILESCc1cc2ncn(C/C=C3\c4ccccc4COc4ccc(C(=O)[O-])cc43)c2cc1C.[Na+]
InChIInChI=1S/C26H22N2O3.Na/c1-16-11-23-24(12-17(16)2)28(15-27-23)10-9-21-20-6-4-3-5-19(20)14-31-25-8-7-18(26(29)30)13-22(21)25;/h3-9,11-13,15H,10,14H2,1-2H3,(H,29,30);/q;+1/p-1/b21-9+;
InChIKeyKWELWDMCBFWKQN-CSFJJMQLSA-M
XLogP1.04
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
The IUPAC name of sodium (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate (CID 23673318) is sodium (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate.
What is the SMILES notation for sodium (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
The canonical SMILES for sodium (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate is Cc1cc2ncn(C/C=C3\c4ccccc4COc4ccc(C(=O)[O-])cc43)c2cc1C.[Na+].
What is the InChIKey of sodium (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
The InChIKey is KWELWDMCBFWKQN-CSFJJMQLSA-M. The full InChI is InChI=1S/C26H22N2O3.Na/c1-16-11-23-24(12-17(16)2)28(15-27-23)10-9-21-20-6-4-3-5-19(20)14-31-25-8-7-18(26(29)30)13-22(21)25;/h3-9,11-13,15H,10,14H2,1-2H3,(H,29,30);/q;+1/p-1/b21-9+;.
What are the key properties of sodium (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate?
sodium (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate has a molecular weight of 432.46 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (11E)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate is sourced from PubChem (CID 23673318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).