(7-methylphenanthren-2-yl) 1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyridin-1-ium-4-carboxylate

C26H21F5NO3+ — CID 18339143

IUPAC(7-methylphenanthren-2-yl) 1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyridin-1-ium-4-carboxylate
SMILESCc1ccc2c(ccc3cc(OC(=O)c4cc[n+](CCOCC(F)(F)C(F)(F)F)cc4)ccc32)c1
InChIInChI=1S/C26H21F5NO3/c1-17-2-6-22-19(14-17)3-4-20-15-21(5-7-23(20)22)35-24(33)18-8-10-32(11-9-18)12-13-34-16-25(27,28)26(29,30)31/h2-11,14-15H,12-13,16H2,1H3/q+1
InChIKeyWCBCKFPUFLPYJN-UHFFFAOYSA-N
MW490.45 g/mol
LogP6.02
Rot. Bonds7

About (7-methylphenanthren-2-yl) 1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyridin-1-ium-4-carboxylate

(7-methylphenanthren-2-yl) 1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyridin-1-ium-4-carboxylate (PubChem CID 18339143) has the molecular formula C26H21F5NO3+ and a molecular weight of 490.45 g/mol. Its IUPAC name is (7-methylphenanthren-2-yl) 1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name(7-methylphenanthren-2-yl) 1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyridin-1-ium-4-carboxylate
PubChem CID18339143
Molecular FormulaC26H21F5NO3+
Molecular Weight490.45 g/mol
Exact Mass490.14
IUPAC Name(7-methylphenanthren-2-yl) 1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyridin-1-ium-4-carboxylate
SMILESCc1ccc2c(ccc3cc(OC(=O)c4cc[n+](CCOCC(F)(F)C(F)(F)F)cc4)ccc32)c1
InChIInChI=1S/C26H21F5NO3/c1-17-2-6-22-19(14-17)3-4-20-15-21(5-7-23(20)22)35-24(33)18-8-10-32(11-9-18)12-13-34-16-25(27,28)26(29,30)31/h2-11,14-15H,12-13,16H2,1H3/q+1
InChIKeyWCBCKFPUFLPYJN-UHFFFAOYSA-N
XLogP6.02
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.45
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

(E)-1-(6-Methoxynaphthalen-2-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 13615899
2-[2-(4-phenylpiperidin-1-yl)ethyl]-6-(pyridin-4-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 18794673
3-Pyridin-4-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 68676271
5,7-Dimethyl-6-[4-(morpholinomethyl)phenyl]-4-(3-pyridyl)chromen-2-one
CID 71549074
5,7-Dimethyl-4-phenyl-6-(4-pyridyl)chromen-2-one
CID 71549486
2-[[3-Acetyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]methyl]-6-methoxy-tetralin-1-one bromide
CID 118557887
3-[6-(Benzyloxy)-2-naphthyl]pyridine
CID 11702331
1-Naphthyl isonicotinate
CID 1202290
Ethyl 4'-((methyl(3-(pyridin-4-yl)benzyl)carbamoyl)oxy)-[1,1'-biphenyl]-4-carboxylate
CID 17759482
Methyl [5-(6-methoxynaphthalen-2-yl)pyridin-3-yl]acetate
CID 25034349
(3-Fluoro-4-methoxyphenyl)(3-pyridin-3-yl-naphthalen-2-yl)-methanone
CID 25129463
(3-Pyridin-3-yl-naphthalen-2-yl)(4-trifluoromethoxyphenyl)-methanone
CID 25129464

Frequently Asked Questions

What is the IUPAC name of (7-methylphenanthren-2-yl) 1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyridin-1-ium-4-carboxylate?
The IUPAC name of (7-methylphenanthren-2-yl) 1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyridin-1-ium-4-carboxylate (CID 18339143) is (7-methylphenanthren-2-yl) 1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyridin-1-ium-4-carboxylate.
What is the SMILES notation for (7-methylphenanthren-2-yl) 1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyridin-1-ium-4-carboxylate?
The canonical SMILES for (7-methylphenanthren-2-yl) 1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyridin-1-ium-4-carboxylate is Cc1ccc2c(ccc3cc(OC(=O)c4cc[n+](CCOCC(F)(F)C(F)(F)F)cc4)ccc32)c1.
What is the InChIKey of (7-methylphenanthren-2-yl) 1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyridin-1-ium-4-carboxylate?
The InChIKey is WCBCKFPUFLPYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F5NO3/c1-17-2-6-22-19(14-17)3-4-20-15-21(5-7-23(20)22)35-24(33)18-8-10-32(11-9-18)12-13-34-16-25(27,28)26(29,30)31/h2-11,14-15H,12-13,16H2,1H3/q+1.
What are the key properties of (7-methylphenanthren-2-yl) 1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyridin-1-ium-4-carboxylate?
(7-methylphenanthren-2-yl) 1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyridin-1-ium-4-carboxylate has a molecular weight of 490.45 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methylphenanthren-2-yl) 1-[2-(2,2,3,3,3-pentafluoropropoxy)ethyl]pyridin-1-ium-4-carboxylate is sourced from PubChem (CID 18339143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).