dimethyl (Z)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(thiophene-2-carbonyl)but-2-enedioate;trifluoromethanesulfonate

C19H19F3N2O8S2 — CID 139117009

IUPACdimethyl (Z)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(thiophene-2-carbonyl)but-2-enedioate;trifluoromethanesulfonate
SMILESCOC(=O)/C(C(=O)c1cccs1)=C(/C(=O)OC)[n+]1ccc(N(C)C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H19N2O5S.CHF3O3S/c1-19(2)12-7-9-20(10-8-12)15(18(23)25-4)14(17(22)24-3)16(21)13-6-5-11-26-13;2-1(3,4)8(5,6)7/h5-11H,1-4H3;(H,5,6,7)/q+1;/p-1/b15-14-;
InChIKeyNNGNFUMYUFUMSH-BGWNKZQTSA-M
MW524.50 g/mol
LogP1.59
Rot. Bonds6

About dimethyl (Z)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(thiophene-2-carbonyl)but-2-enedioate;trifluoromethanesulfonate

dimethyl (Z)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(thiophene-2-carbonyl)but-2-enedioate;trifluoromethanesulfonate (PubChem CID 139117009) has the molecular formula C19H19F3N2O8S2 and a molecular weight of 524.50 g/mol. Its IUPAC name is dimethyl (Z)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(thiophene-2-carbonyl)but-2-enedioate;trifluoromethanesulfonate.

Molecular Properties

Compound Namedimethyl (Z)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(thiophene-2-carbonyl)but-2-enedioate;trifluoromethanesulfonate
PubChem CID139117009
Molecular FormulaC19H19F3N2O8S2
Molecular Weight524.50 g/mol
Exact Mass524.05
IUPAC Namedimethyl (Z)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(thiophene-2-carbonyl)but-2-enedioate;trifluoromethanesulfonate
SMILESCOC(=O)/C(C(=O)c1cccs1)=C(/C(=O)OC)[n+]1ccc(N(C)C)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H19N2O5S.CHF3O3S/c1-19(2)12-7-9-20(10-8-12)15(18(23)25-4)14(17(22)24-3)16(21)13-6-5-11-26-13;2-1(3,4)8(5,6)7/h5-11H,1-4H3;(H,5,6,7)/q+1;/p-1/b15-14-;
InChIKeyNNGNFUMYUFUMSH-BGWNKZQTSA-M
XLogP1.59
TPSA133.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.50
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(thiophene-2-carbonyl)but-2-enedioate;trifluoromethanesulfonate?
The IUPAC name of dimethyl (Z)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(thiophene-2-carbonyl)but-2-enedioate;trifluoromethanesulfonate (CID 139117009) is dimethyl (Z)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(thiophene-2-carbonyl)but-2-enedioate;trifluoromethanesulfonate.
What is the SMILES notation for dimethyl (Z)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(thiophene-2-carbonyl)but-2-enedioate;trifluoromethanesulfonate?
The canonical SMILES for dimethyl (Z)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(thiophene-2-carbonyl)but-2-enedioate;trifluoromethanesulfonate is COC(=O)/C(C(=O)c1cccs1)=C(/C(=O)OC)[n+]1ccc(N(C)C)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of dimethyl (Z)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(thiophene-2-carbonyl)but-2-enedioate;trifluoromethanesulfonate?
The InChIKey is NNGNFUMYUFUMSH-BGWNKZQTSA-M. The full InChI is InChI=1S/C18H19N2O5S.CHF3O3S/c1-19(2)12-7-9-20(10-8-12)15(18(23)25-4)14(17(22)24-3)16(21)13-6-5-11-26-13;2-1(3,4)8(5,6)7/h5-11H,1-4H3;(H,5,6,7)/q+1;/p-1/b15-14-;.
What are the key properties of dimethyl (Z)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(thiophene-2-carbonyl)but-2-enedioate;trifluoromethanesulfonate?
dimethyl (Z)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(thiophene-2-carbonyl)but-2-enedioate;trifluoromethanesulfonate has a molecular weight of 524.50 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-(thiophene-2-carbonyl)but-2-enedioate;trifluoromethanesulfonate is sourced from PubChem (CID 139117009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).