bis(trifluoromethylsulfonyl)azanide;1-[3-[(3-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium

C18H17ClF6N2O6S2 — CID 170561747

IUPACbis(trifluoromethylsulfonyl)azanide;1-[3-[(3-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium
SMILESC=C(COCc1cccc(Cl)c1)O[n+]1ccc(C)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H17ClNO2.C2F6NO4S2/c1-13-6-8-18(9-7-13)20-14(2)11-19-12-15-4-3-5-16(17)10-15;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-10H,2,11-12H2,1H3;/q+1;-1
InChIKeyLWYUOARFULXKSV-UHFFFAOYSA-N
MW570.92 g/mol
LogP4.15
Rot. Bonds8

About bis(trifluoromethylsulfonyl)azanide;1-[3-[(3-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium

bis(trifluoromethylsulfonyl)azanide;1-[3-[(3-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium (PubChem CID 170561747) has the molecular formula C18H17ClF6N2O6S2 and a molecular weight of 570.92 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-[3-[(3-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-[3-[(3-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium
PubChem CID170561747
Molecular FormulaC18H17ClF6N2O6S2
Molecular Weight570.92 g/mol
Exact Mass570.01
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-[3-[(3-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium
SMILESC=C(COCc1cccc(Cl)c1)O[n+]1ccc(C)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H17ClNO2.C2F6NO4S2/c1-13-6-8-18(9-7-13)20-14(2)11-19-12-15-4-3-5-16(17)10-15;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-10H,2,11-12H2,1H3;/q+1;-1
InChIKeyLWYUOARFULXKSV-UHFFFAOYSA-N
XLogP4.15
TPSA104.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.92
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chlorophenyl)methoxy]-1-(2,4-dimethylphenyl)ethanone
CID 65125946
2-[(3-chlorophenyl)methoxy]-N'-hydroxyethanimidamide
CID 77056910
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
(3-chlorophenyl)methyl 2-methoxyacetate
CID 142607419
(3-chlorophenyl)methyl 2-amino-2-methylpropanoate
CID 65126970
2-[(3-chlorophenyl)methoxy]-1-(furan-2-yl)ethanone
CID 65126472
2-[(3-chlorophenyl)methoxy]-1-(2-methoxyphenyl)ethanone
CID 65126569
3-[(3-chlorophenyl)methoxy]-2-methylpropane-1-sulfonyl chloride
CID 65130631
methyl N-[2-[(3-chlorophenyl)methoxy]ethyl]carbamate
CID 14496167
N-[(Z)-1-[(3-chlorophenyl)methoxy]-2-(methylideneamino)-2-phenylethenyl]-2,2,2-trifluoroacetamide
CID 143726740
3-(3-chlorophenyl)-1,1,1-trifluoropropan-2-one
CID 15113984
[4-[(3-chlorophenyl)methoxymethyl]phenyl]-trimethylsilane
CID 103438691

Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-[3-[(3-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-[3-[(3-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium (CID 170561747) is bis(trifluoromethylsulfonyl)azanide;1-[3-[(3-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-[3-[(3-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-[3-[(3-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium is C=C(COCc1cccc(Cl)c1)O[n+]1ccc(C)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;1-[3-[(3-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium?
The InChIKey is LWYUOARFULXKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClNO2.C2F6NO4S2/c1-13-6-8-18(9-7-13)20-14(2)11-19-12-15-4-3-5-16(17)10-15;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-10H,2,11-12H2,1H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;1-[3-[(3-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium?
bis(trifluoromethylsulfonyl)azanide;1-[3-[(3-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium has a molecular weight of 570.92 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;1-[3-[(3-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium is sourced from PubChem (CID 170561747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).