sodium 4-ethyl-2-(3-methylphenyl)-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]phenol

C24H31N4NaO2 — CID 14962946

IUPACsodium 4-ethyl-2-(3-methylphenyl)-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]phenol
SMILESCCc1cc(-c2cccc(C)c2)c(O)cc1OCCCCCC(C)(C)c1nn[n-]n1.[Na+]
InChIInChI=1S/C24H31N4O2.Na/c1-5-18-15-20(19-11-9-10-17(2)14-19)21(29)16-22(18)30-13-8-6-7-12-24(3,4)23-25-27-28-26-23;/h9-11,14-16H,5-8,12-13H2,1-4H3,(H-,25,26,27,28,29);/q-1;+1
InChIKeyIJHIJIFHBNINRE-UHFFFAOYSA-N
MW430.53 g/mol
LogP1.99
Rot. Bonds10

About sodium 4-ethyl-2-(3-methylphenyl)-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]phenol

sodium 4-ethyl-2-(3-methylphenyl)-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]phenol (PubChem CID 14962946) has the molecular formula C24H31N4NaO2 and a molecular weight of 430.53 g/mol. Its IUPAC name is sodium 4-ethyl-2-(3-methylphenyl)-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]phenol.

Molecular Properties

Compound Namesodium 4-ethyl-2-(3-methylphenyl)-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]phenol
PubChem CID14962946
Molecular FormulaC24H31N4NaO2
Molecular Weight430.53 g/mol
Exact Mass430.23
IUPAC Namesodium 4-ethyl-2-(3-methylphenyl)-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]phenol
SMILESCCc1cc(-c2cccc(C)c2)c(O)cc1OCCCCCC(C)(C)c1nn[n-]n1.[Na+]
InChIInChI=1S/C24H31N4O2.Na/c1-5-18-15-20(19-11-9-10-17(2)14-19)21(29)16-22(18)30-13-8-6-7-12-24(3,4)23-25-27-28-26-23;/h9-11,14-16H,5-8,12-13H2,1-4H3,(H-,25,26,27,28,29);/q-1;+1
InChIKeyIJHIJIFHBNINRE-UHFFFAOYSA-N
XLogP1.99
TPSA82.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.99
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-2-(3-methylphenyl)-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]phenol?
The IUPAC name of sodium 4-ethyl-2-(3-methylphenyl)-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]phenol (CID 14962946) is sodium 4-ethyl-2-(3-methylphenyl)-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]phenol.
What is the SMILES notation for sodium 4-ethyl-2-(3-methylphenyl)-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]phenol?
The canonical SMILES for sodium 4-ethyl-2-(3-methylphenyl)-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]phenol is CCc1cc(-c2cccc(C)c2)c(O)cc1OCCCCCC(C)(C)c1nn[n-]n1.[Na+].
What is the InChIKey of sodium 4-ethyl-2-(3-methylphenyl)-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]phenol?
The InChIKey is IJHIJIFHBNINRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N4O2.Na/c1-5-18-15-20(19-11-9-10-17(2)14-19)21(29)16-22(18)30-13-8-6-7-12-24(3,4)23-25-27-28-26-23;/h9-11,14-16H,5-8,12-13H2,1-4H3,(H-,25,26,27,28,29);/q-1;+1.
What are the key properties of sodium 4-ethyl-2-(3-methylphenyl)-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]phenol?
sodium 4-ethyl-2-(3-methylphenyl)-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]phenol has a molecular weight of 430.53 g/mol, XLogP of 1.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-ethyl-2-(3-methylphenyl)-5-[6-methyl-6-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)heptoxy]phenol is sourced from PubChem (CID 14962946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).