(3S,5R,8S,8aS)-6-imino-2,3,8a-trimethyl-8-phenyl-2,3,5,8-tetrahydro-1H-isoquinolin-2-ium-5,7,7-tricarbonitrile

C21H22N5+ — CID 7113784

IUPAC(3S,5R,8S,8aS)-6-imino-2,3,8a-trimethyl-8-phenyl-2,3,5,8-tetrahydro-1H-isoquinolin-2-ium-5,7,7-tricarbonitrile
SMILES[H]/N=C1\[C@H](C#N)C2=C[C@H](C)[NH+](C)C[C@@]2(C)[C@H](c2ccccc2)C1(C#N)C#N
InChIInChI=1S/C21H21N5/c1-14-9-17-16(10-22)19(25)21(11-23,12-24)18(15-7-5-4-6-8-15)20(17,2)13-26(14)3/h4-9,14,16,18,25H,13H2,1-3H3/p+1/b25-19+/t14-,16+,18-,20+/m0/s1
InChIKeyMKBQZZSJSANGOX-WVYPNIHKSA-O
MW344.44 g/mol
LogP1.83
Rot. Bonds1

About (3S,5R,8S,8aS)-6-imino-2,3,8a-trimethyl-8-phenyl-2,3,5,8-tetrahydro-1H-isoquinolin-2-ium-5,7,7-tricarbonitrile

(3S,5R,8S,8aS)-6-imino-2,3,8a-trimethyl-8-phenyl-2,3,5,8-tetrahydro-1H-isoquinolin-2-ium-5,7,7-tricarbonitrile (PubChem CID 7113784) has the molecular formula C21H22N5+ and a molecular weight of 344.44 g/mol. Its IUPAC name is (3S,5R,8S,8aS)-6-imino-2,3,8a-trimethyl-8-phenyl-2,3,5,8-tetrahydro-1H-isoquinolin-2-ium-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(3S,5R,8S,8aS)-6-imino-2,3,8a-trimethyl-8-phenyl-2,3,5,8-tetrahydro-1H-isoquinolin-2-ium-5,7,7-tricarbonitrile
PubChem CID7113784
Molecular FormulaC21H22N5+
Molecular Weight344.44 g/mol
Exact Mass344.19
IUPAC Name(3S,5R,8S,8aS)-6-imino-2,3,8a-trimethyl-8-phenyl-2,3,5,8-tetrahydro-1H-isoquinolin-2-ium-5,7,7-tricarbonitrile
SMILES[H]/N=C1\[C@H](C#N)C2=C[C@H](C)[NH+](C)C[C@@]2(C)[C@H](c2ccccc2)C1(C#N)C#N
InChIInChI=1S/C21H21N5/c1-14-9-17-16(10-22)19(25)21(11-23,12-24)18(15-7-5-4-6-8-15)20(17,2)13-26(14)3/h4-9,14,16,18,25H,13H2,1-3H3/p+1/b25-19+/t14-,16+,18-,20+/m0/s1
InChIKeyMKBQZZSJSANGOX-WVYPNIHKSA-O
XLogP1.83
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,5R,8S,8aS)-6-imino-2,3,8a-trimethyl-8-phenyl-2,3,5,8-tetrahydro-1H-isoquinolin-2-ium-5,7,7-tricarbonitrile with MolForge

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Related Compounds

(3R,5R,8R,8aS)-8-(4-fluorophenyl)-6-imino-2,3,8a-trimethyl-1,3,5,8-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 7241278
(3S,5S,8S,8aS)-8-(4-fluorophenyl)-6-imino-2,3,8a-trimethyl-1,3,5,8-tetrahydroisoquinoline-5,7,7-tricarbonitrile
CID 7241284
(4R,4aR,7S)-2-imino-7-methyl-4-phenyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 7307422
(4R,4aS,6S)-2-imino-4-(3-methoxyphenyl)-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 7336333
(8S,8aR)-6-imino-2-methyl-8-phenyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11878423
(8R,8aR)-6-imino-2-methyl-8-phenyl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7336453
(8R,8aS)-6-imino-8-(3-methoxyphenyl)-2-propan-2-yl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7103465
(8R,8aS)-6-imino-8-(3-methoxyphenyl)-2-propan-2-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7103466
(8S,8aR)-6-imino-8-(3-methoxyphenyl)-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 11898425
(4R,4aR,6R)-4-(3-chlorophenyl)-2-imino-6-methyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 7205530
(8S,8aS)-6-imino-2-methyl-8-(2-phenylethyl)-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7099502
(8S,8aS)-8-(3-chlorophenyl)-6-imino-2-methyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
CID 7099337

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8S,8aS)-6-imino-2,3,8a-trimethyl-8-phenyl-2,3,5,8-tetrahydro-1H-isoquinolin-2-ium-5,7,7-tricarbonitrile?
The IUPAC name of (3S,5R,8S,8aS)-6-imino-2,3,8a-trimethyl-8-phenyl-2,3,5,8-tetrahydro-1H-isoquinolin-2-ium-5,7,7-tricarbonitrile (CID 7113784) is (3S,5R,8S,8aS)-6-imino-2,3,8a-trimethyl-8-phenyl-2,3,5,8-tetrahydro-1H-isoquinolin-2-ium-5,7,7-tricarbonitrile.
What is the SMILES notation for (3S,5R,8S,8aS)-6-imino-2,3,8a-trimethyl-8-phenyl-2,3,5,8-tetrahydro-1H-isoquinolin-2-ium-5,7,7-tricarbonitrile?
The canonical SMILES for (3S,5R,8S,8aS)-6-imino-2,3,8a-trimethyl-8-phenyl-2,3,5,8-tetrahydro-1H-isoquinolin-2-ium-5,7,7-tricarbonitrile is [H]/N=C1\[C@H](C#N)C2=C[C@H](C)[NH+](C)C[C@@]2(C)[C@H](c2ccccc2)C1(C#N)C#N.
What is the InChIKey of (3S,5R,8S,8aS)-6-imino-2,3,8a-trimethyl-8-phenyl-2,3,5,8-tetrahydro-1H-isoquinolin-2-ium-5,7,7-tricarbonitrile?
The InChIKey is MKBQZZSJSANGOX-WVYPNIHKSA-O. The full InChI is InChI=1S/C21H21N5/c1-14-9-17-16(10-22)19(25)21(11-23,12-24)18(15-7-5-4-6-8-15)20(17,2)13-26(14)3/h4-9,14,16,18,25H,13H2,1-3H3/p+1/b25-19+/t14-,16+,18-,20+/m0/s1.
What are the key properties of (3S,5R,8S,8aS)-6-imino-2,3,8a-trimethyl-8-phenyl-2,3,5,8-tetrahydro-1H-isoquinolin-2-ium-5,7,7-tricarbonitrile?
(3S,5R,8S,8aS)-6-imino-2,3,8a-trimethyl-8-phenyl-2,3,5,8-tetrahydro-1H-isoquinolin-2-ium-5,7,7-tricarbonitrile has a molecular weight of 344.44 g/mol, XLogP of 1.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8S,8aS)-6-imino-2,3,8a-trimethyl-8-phenyl-2,3,5,8-tetrahydro-1H-isoquinolin-2-ium-5,7,7-tricarbonitrile is sourced from PubChem (CID 7113784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).