(Z)-but-2-enedioate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium

C23H24NO4S- — CID 139595058

IUPAC(Z)-but-2-enedioate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium
SMILESC[NH+]1CCC(=C2c3ccccc3CCc3sccc32)CC1.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C19H21NS.C4H4O4/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;5-3(6)1-2-4(7)8/h2-5,10,13H,6-9,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/p-1/b;2-1-
InChIKeyGGYSHFFKUHGBIK-BTJKTKAUSA-M
MW410.52 g/mol
LogP-0.00
Rot. Bonds2

About (Z)-but-2-enedioate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium

(Z)-but-2-enedioate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium (PubChem CID 139595058) has the molecular formula C23H24NO4S- and a molecular weight of 410.52 g/mol. Its IUPAC name is (Z)-but-2-enedioate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium.

Molecular Properties

Compound Name(Z)-but-2-enedioate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium
PubChem CID139595058
Molecular FormulaC23H24NO4S-
Molecular Weight410.52 g/mol
Exact Mass410.14
IUPAC Name(Z)-but-2-enedioate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium
SMILESC[NH+]1CCC(=C2c3ccccc3CCc3sccc32)CC1.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C19H21NS.C4H4O4/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;5-3(6)1-2-4(7)8/h2-5,10,13H,6-9,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/p-1/b;2-1-
InChIKeyGGYSHFFKUHGBIK-BTJKTKAUSA-M
XLogP-0.00
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium?
The IUPAC name of (Z)-but-2-enedioate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium (CID 139595058) is (Z)-but-2-enedioate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium.
What is the SMILES notation for (Z)-but-2-enedioate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium?
The canonical SMILES for (Z)-but-2-enedioate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium is C[NH+]1CCC(=C2c3ccccc3CCc3sccc32)CC1.O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of (Z)-but-2-enedioate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium?
The InChIKey is GGYSHFFKUHGBIK-BTJKTKAUSA-M. The full InChI is InChI=1S/C19H21NS.C4H4O4/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;5-3(6)1-2-4(7)8/h2-5,10,13H,6-9,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/p-1/b;2-1-.
What are the key properties of (Z)-but-2-enedioate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium?
(Z)-but-2-enedioate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium has a molecular weight of 410.52 g/mol, XLogP of -0.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioate;1-methyl-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium is sourced from PubChem (CID 139595058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).