phenanthren-9-yl 1-ethoxypyridin-1-ium-2-carboxylate

C22H18NO3+ — CID 139778056

IUPACphenanthren-9-yl 1-ethoxypyridin-1-ium-2-carboxylate
SMILESCCO[n+]1ccccc1C(=O)Oc1cc2ccccc2c2ccccc12
InChIInChI=1S/C22H18NO3/c1-2-25-23-14-8-7-13-20(23)22(24)26-21-15-16-9-3-4-10-17(16)18-11-5-6-12-19(18)21/h3-15H,2H2,1H3/q+1
InChIKeyKSKFVOIHGXJXNQ-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.95
Rot. Bonds4

About phenanthren-9-yl 1-ethoxypyridin-1-ium-2-carboxylate

phenanthren-9-yl 1-ethoxypyridin-1-ium-2-carboxylate (PubChem CID 139778056) has the molecular formula C22H18NO3+ and a molecular weight of 344.39 g/mol. Its IUPAC name is phenanthren-9-yl 1-ethoxypyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Namephenanthren-9-yl 1-ethoxypyridin-1-ium-2-carboxylate
PubChem CID139778056
Molecular FormulaC22H18NO3+
Molecular Weight344.39 g/mol
Exact Mass344.13
IUPAC Namephenanthren-9-yl 1-ethoxypyridin-1-ium-2-carboxylate
SMILESCCO[n+]1ccccc1C(=O)Oc1cc2ccccc2c2ccccc12
InChIInChI=1S/C22H18NO3/c1-2-25-23-14-8-7-13-20(23)22(24)26-21-15-16-9-3-4-10-17(16)18-11-5-6-12-19(18)21/h3-15H,2H2,1H3/q+1
InChIKeyKSKFVOIHGXJXNQ-UHFFFAOYSA-N
XLogP3.95
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2,4,6-trimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate
CID 139778107
(2,3-dimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate
CID 139777906
1-(1-ethoxypyridin-1-ium-2-yl)-2-fluoroethanone
CID 139778032
ethyl chrysene-1-carboxylate
CID 86251232
2-phenanthren-9-yloxy-1-phenylethanone
CID 155105601
(2-methoxyphenyl) 3-ethoxynaphthalene-2-carboxylate
CID 24505759
phenanthren-9-yl methanesulfonate
CID 18424515
1-methyl-4-phenanthren-9-yloxypyridin-1-ium
CID 10319529
ethyl acetate;phenanthrene
CID 160726264
(3-benzoyloxy-4-formylnaphthalen-2-yl) naphthalene-1-carboxylate
CID 19978902
dinaphthalen-1-yl benzene-1,2-dicarboxylate
CID 14047654
boric acid;9-ethoxyanthracene
CID 175362289

Frequently Asked Questions

What is the IUPAC name of phenanthren-9-yl 1-ethoxypyridin-1-ium-2-carboxylate?
The IUPAC name of phenanthren-9-yl 1-ethoxypyridin-1-ium-2-carboxylate (CID 139778056) is phenanthren-9-yl 1-ethoxypyridin-1-ium-2-carboxylate.
What is the SMILES notation for phenanthren-9-yl 1-ethoxypyridin-1-ium-2-carboxylate?
The canonical SMILES for phenanthren-9-yl 1-ethoxypyridin-1-ium-2-carboxylate is CCO[n+]1ccccc1C(=O)Oc1cc2ccccc2c2ccccc12.
What is the InChIKey of phenanthren-9-yl 1-ethoxypyridin-1-ium-2-carboxylate?
The InChIKey is KSKFVOIHGXJXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18NO3/c1-2-25-23-14-8-7-13-20(23)22(24)26-21-15-16-9-3-4-10-17(16)18-11-5-6-12-19(18)21/h3-15H,2H2,1H3/q+1.
What are the key properties of phenanthren-9-yl 1-ethoxypyridin-1-ium-2-carboxylate?
phenanthren-9-yl 1-ethoxypyridin-1-ium-2-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthren-9-yl 1-ethoxypyridin-1-ium-2-carboxylate is sourced from PubChem (CID 139778056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).