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

C18H17ClF6N2O6S2 — CID 170561724

IUPACbis(trifluoromethylsulfonyl)azanide;1-[3-[(2-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium
SMILESC=C(COCc1ccccc1Cl)O[n+]1ccc(C)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H17ClNO2.C2F6NO4S2/c1-13-7-9-18(10-8-13)20-14(2)11-19-12-15-5-3-4-6-16(15)17;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-10H,2,11-12H2,1H3;/q+1;-1
InChIKeyCKYLQSQATCEGRC-UHFFFAOYSA-N
MW570.92 g/mol
LogP4.15
Rot. Bonds8

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

bis(trifluoromethylsulfonyl)azanide;1-[3-[(2-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium (PubChem CID 170561724) has the molecular formula C18H17ClF6N2O6S2 and a molecular weight of 570.92 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;1-[3-[(2-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;1-[3-[(2-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium
PubChem CID170561724
Molecular FormulaC18H17ClF6N2O6S2
Molecular Weight570.92 g/mol
Exact Mass570.01
IUPAC Namebis(trifluoromethylsulfonyl)azanide;1-[3-[(2-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium
SMILESC=C(COCc1ccccc1Cl)O[n+]1ccc(C)cc1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H17ClNO2.C2F6NO4S2/c1-13-7-9-18(10-8-13)20-14(2)11-19-12-15-5-3-4-6-16(15)17;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-10H,2,11-12H2,1H3;/q+1;-1
InChIKeyCKYLQSQATCEGRC-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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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-[3-[(2-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;1-[3-[(2-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium (CID 170561724) is bis(trifluoromethylsulfonyl)azanide;1-[3-[(2-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;1-[3-[(2-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;1-[3-[(2-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium is C=C(COCc1ccccc1Cl)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-[(2-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium?
The InChIKey is CKYLQSQATCEGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClNO2.C2F6NO4S2/c1-13-7-9-18(10-8-13)20-14(2)11-19-12-15-5-3-4-6-16(15)17;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-[(2-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium?
bis(trifluoromethylsulfonyl)azanide;1-[3-[(2-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-[(2-chlorophenyl)methoxy]prop-1-en-2-yloxy]-4-methylpyridin-1-ium is sourced from PubChem (CID 170561724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).