4-(1-ethyl-2H-tetrazol-1-ium-5-yl)-6-(2-methoxy-5-propan-2-ylphenyl)benzene-1,3-diol

C19H23N4O3+ — CID 137157076

IUPAC4-(1-ethyl-2H-tetrazol-1-ium-5-yl)-6-(2-methoxy-5-propan-2-ylphenyl)benzene-1,3-diol
SMILESCC[n+]1[nH]nnc1-c1cc(-c2cc(C(C)C)ccc2OC)c(O)cc1O
InChIInChI=1S/C19H22N4O3/c1-5-23-19(20-21-22-23)15-9-13(16(24)10-17(15)25)14-8-12(11(2)3)6-7-18(14)26-4/h6-11H,5H2,1-4H3,(H2,20,22,24,25)/p+1
InChIKeyFSWANQPTXJEMNG-UHFFFAOYSA-O
MW355.42 g/mol
LogP2.99
Rot. Bonds5

About 4-(1-ethyl-2H-tetrazol-1-ium-5-yl)-6-(2-methoxy-5-propan-2-ylphenyl)benzene-1,3-diol

4-(1-ethyl-2H-tetrazol-1-ium-5-yl)-6-(2-methoxy-5-propan-2-ylphenyl)benzene-1,3-diol (PubChem CID 137157076) has the molecular formula C19H23N4O3+ and a molecular weight of 355.42 g/mol. Its IUPAC name is 4-(1-ethyl-2H-tetrazol-1-ium-5-yl)-6-(2-methoxy-5-propan-2-ylphenyl)benzene-1,3-diol.

Molecular Properties

Compound Name4-(1-ethyl-2H-tetrazol-1-ium-5-yl)-6-(2-methoxy-5-propan-2-ylphenyl)benzene-1,3-diol
PubChem CID137157076
Molecular FormulaC19H23N4O3+
Molecular Weight355.42 g/mol
Exact Mass355.18
IUPAC Name4-(1-ethyl-2H-tetrazol-1-ium-5-yl)-6-(2-methoxy-5-propan-2-ylphenyl)benzene-1,3-diol
SMILESCC[n+]1[nH]nnc1-c1cc(-c2cc(C(C)C)ccc2OC)c(O)cc1O
InChIInChI=1S/C19H22N4O3/c1-5-23-19(20-21-22-23)15-9-13(16(24)10-17(15)25)14-8-12(11(2)3)6-7-18(14)26-4/h6-11H,5H2,1-4H3,(H2,20,22,24,25)/p+1
InChIKeyFSWANQPTXJEMNG-UHFFFAOYSA-O
XLogP2.99
TPSA95.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(1-ethyltetrazol-5-yl)-6-(2-methoxy-5-propan-2-ylphenyl)benzene-1,3-diol
CID 135869484
2-ethyl-4-methoxy-1-(2-methoxy-5-propan-2-ylphenyl)benzene
CID 123847181
2-ethoxy-1-methoxy-4-propan-2-ylbenzene
CID 22087689
3-(2-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole
CID 170591096
5-(2-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole
CID 116869119
2-[3-(2-methoxy-5-propan-2-ylphenyl)-1H-pyrazol-5-yl]acetic acid
CID 82489022
3-amino-5-(2-methoxy-5-propan-2-ylphenyl)-1H-pyrazole-4-carboxylic acid
CID 98019064
1-methoxy-4-methyl-6-propan-2-ylnaphthalene
CID 101078716
6-(2-methoxy-5-propan-2-ylphenyl)pyrimidine-4-carboxylic acid
CID 82306293
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
4-(2-methoxy-5-propan-2-ylphenyl)-1,3-oxazole-5-carboxylic acid
CID 82302135
N-[[2-(2-methoxy-5-propan-2-ylphenyl)cyclohexen-1-yl]methyl]-2H-tetrazol-5-amine
CID 141495675

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-2H-tetrazol-1-ium-5-yl)-6-(2-methoxy-5-propan-2-ylphenyl)benzene-1,3-diol?
The IUPAC name of 4-(1-ethyl-2H-tetrazol-1-ium-5-yl)-6-(2-methoxy-5-propan-2-ylphenyl)benzene-1,3-diol (CID 137157076) is 4-(1-ethyl-2H-tetrazol-1-ium-5-yl)-6-(2-methoxy-5-propan-2-ylphenyl)benzene-1,3-diol.
What is the SMILES notation for 4-(1-ethyl-2H-tetrazol-1-ium-5-yl)-6-(2-methoxy-5-propan-2-ylphenyl)benzene-1,3-diol?
The canonical SMILES for 4-(1-ethyl-2H-tetrazol-1-ium-5-yl)-6-(2-methoxy-5-propan-2-ylphenyl)benzene-1,3-diol is CC[n+]1[nH]nnc1-c1cc(-c2cc(C(C)C)ccc2OC)c(O)cc1O.
What is the InChIKey of 4-(1-ethyl-2H-tetrazol-1-ium-5-yl)-6-(2-methoxy-5-propan-2-ylphenyl)benzene-1,3-diol?
The InChIKey is FSWANQPTXJEMNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N4O3/c1-5-23-19(20-21-22-23)15-9-13(16(24)10-17(15)25)14-8-12(11(2)3)6-7-18(14)26-4/h6-11H,5H2,1-4H3,(H2,20,22,24,25)/p+1.
What are the key properties of 4-(1-ethyl-2H-tetrazol-1-ium-5-yl)-6-(2-methoxy-5-propan-2-ylphenyl)benzene-1,3-diol?
4-(1-ethyl-2H-tetrazol-1-ium-5-yl)-6-(2-methoxy-5-propan-2-ylphenyl)benzene-1,3-diol has a molecular weight of 355.42 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-2H-tetrazol-1-ium-5-yl)-6-(2-methoxy-5-propan-2-ylphenyl)benzene-1,3-diol is sourced from PubChem (CID 137157076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).