(8R,8aS)-7,7-dicyano-6-imino-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5-carboxylate

C22H24N4O2S — CID 11879766

IUPAC(8R,8aS)-7,7-dicyano-6-imino-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5-carboxylate
SMILES[H]/N=C1\C(C(=O)[O-])C2=CC[NH+](C(C)C)C[C@H]2[C@H](c2ccc(SC)cc2)C1(C#N)C#N
InChIInChI=1S/C22H24N4O2S/c1-13(2)26-9-8-16-17(10-26)19(14-4-6-15(29-3)7-5-14)22(11-23,12-24)20(25)18(16)21(27)28/h4-8,13,17-19,25H,9-10H2,1-3H3,(H,27,28)/b25-20+/t17-,18?,19+/m1/s1
InChIKeyVZRTVKLMGLNZFL-SKIFPDHXSA-N
MW408.53 g/mol
LogP0.77
Rot. Bonds4

About (8R,8aS)-7,7-dicyano-6-imino-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5-carboxylate

(8R,8aS)-7,7-dicyano-6-imino-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5-carboxylate (PubChem CID 11879766) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is (8R,8aS)-7,7-dicyano-6-imino-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5-carboxylate.

Molecular Properties

Compound Name(8R,8aS)-7,7-dicyano-6-imino-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5-carboxylate
PubChem CID11879766
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC Name(8R,8aS)-7,7-dicyano-6-imino-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5-carboxylate
SMILES[H]/N=C1\C(C(=O)[O-])C2=CC[NH+](C(C)C)C[C@H]2[C@H](c2ccc(SC)cc2)C1(C#N)C#N
InChIInChI=1S/C22H24N4O2S/c1-13(2)26-9-8-16-17(10-26)19(14-4-6-15(29-3)7-5-14)22(11-23,12-24)20(25)18(16)21(27)28/h4-8,13,17-19,25H,9-10H2,1-3H3,(H,27,28)/b25-20+/t17-,18?,19+/m1/s1
InChIKeyVZRTVKLMGLNZFL-SKIFPDHXSA-N
XLogP0.77
TPSA116.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8R,8aS)-7,7-dicyano-6-imino-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5-carboxylate?
The IUPAC name of (8R,8aS)-7,7-dicyano-6-imino-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5-carboxylate (CID 11879766) is (8R,8aS)-7,7-dicyano-6-imino-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5-carboxylate.
What is the SMILES notation for (8R,8aS)-7,7-dicyano-6-imino-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5-carboxylate?
The canonical SMILES for (8R,8aS)-7,7-dicyano-6-imino-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5-carboxylate is [H]/N=C1\C(C(=O)[O-])C2=CC[NH+](C(C)C)C[C@H]2[C@H](c2ccc(SC)cc2)C1(C#N)C#N.
What is the InChIKey of (8R,8aS)-7,7-dicyano-6-imino-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5-carboxylate?
The InChIKey is VZRTVKLMGLNZFL-SKIFPDHXSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-13(2)26-9-8-16-17(10-26)19(14-4-6-15(29-3)7-5-14)22(11-23,12-24)20(25)18(16)21(27)28/h4-8,13,17-19,25H,9-10H2,1-3H3,(H,27,28)/b25-20+/t17-,18?,19+/m1/s1.
What are the key properties of (8R,8aS)-7,7-dicyano-6-imino-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5-carboxylate?
(8R,8aS)-7,7-dicyano-6-imino-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5-carboxylate has a molecular weight of 408.53 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aS)-7,7-dicyano-6-imino-8-(4-methylsulfanylphenyl)-2-propan-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5-carboxylate is sourced from PubChem (CID 11879766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).