sodium 4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-phenylphenolate

C23H29N4NaO2 — CID 23693305

IUPACsodium 4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-phenylphenolate
SMILESCCc1cc(-c2ccccc2)c([O-])cc1OCCCCCC(C)(C)c1nn[nH]n1.[Na+]
InChIInChI=1S/C23H30N4O2.Na/c1-4-17-15-19(18-11-7-5-8-12-18)20(28)16-21(17)29-14-10-6-9-13-23(2,3)22-24-26-27-25-22;/h5,7-8,11-12,15-16,28H,4,6,9-10,13-14H2,1-3H3,(H,24,25,26,27);/q;+1/p-1
InChIKeyQTRFDVPYCWNARZ-UHFFFAOYSA-M
MW416.50 g/mol
LogP1.42
Rot. Bonds10

About sodium 4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-phenylphenolate

sodium 4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-phenylphenolate (PubChem CID 23693305) has the molecular formula C23H29N4NaO2 and a molecular weight of 416.50 g/mol. Its IUPAC name is sodium 4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-phenylphenolate.

Molecular Properties

Compound Namesodium 4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-phenylphenolate
PubChem CID23693305
Molecular FormulaC23H29N4NaO2
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC Namesodium 4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-phenylphenolate
SMILESCCc1cc(-c2ccccc2)c([O-])cc1OCCCCCC(C)(C)c1nn[nH]n1.[Na+]
InChIInChI=1S/C23H30N4O2.Na/c1-4-17-15-19(18-11-7-5-8-12-18)20(28)16-21(17)29-14-10-6-9-13-23(2,3)22-24-26-27-25-22;/h5,7-8,11-12,15-16,28H,4,6,9-10,13-14H2,1-3H3,(H,24,25,26,27);/q;+1/p-1
InChIKeyQTRFDVPYCWNARZ-UHFFFAOYSA-M
XLogP1.42
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-phenylphenolate?
The IUPAC name of sodium 4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-phenylphenolate (CID 23693305) is sodium 4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-phenylphenolate.
What is the SMILES notation for sodium 4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-phenylphenolate?
The canonical SMILES for sodium 4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-phenylphenolate is CCc1cc(-c2ccccc2)c([O-])cc1OCCCCCC(C)(C)c1nn[nH]n1.[Na+].
What is the InChIKey of sodium 4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-phenylphenolate?
The InChIKey is QTRFDVPYCWNARZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H30N4O2.Na/c1-4-17-15-19(18-11-7-5-8-12-18)20(28)16-21(17)29-14-10-6-9-13-23(2,3)22-24-26-27-25-22;/h5,7-8,11-12,15-16,28H,4,6,9-10,13-14H2,1-3H3,(H,24,25,26,27);/q;+1/p-1.
What are the key properties of sodium 4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-phenylphenolate?
sodium 4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-phenylphenolate has a molecular weight of 416.50 g/mol, XLogP of 1.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-ethyl-5-[6-methyl-6-(2H-tetrazol-5-yl)heptoxy]-2-phenylphenolate is sourced from PubChem (CID 23693305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).