(8R,8aS)-6-imino-8-(4-nitrophenyl)-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile

C21H21N6O2+ — CID 11878414

About (8R,8aS)-6-imino-8-(4-nitrophenyl)-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile

(8R,8aS)-6-imino-8-(4-nitrophenyl)-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile (PubChem CID 11878414) has the molecular formula C21H21N6O2+ and a molecular weight of 389.44 g/mol. Its IUPAC name is (8R,8aS)-6-imino-8-(4-nitrophenyl)-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile.

Molecular Properties

• Compound Name: (8R,8aS)-6-imino-8-(4-nitrophenyl)-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
• PubChem CID: 11878414
• Molecular Formula: C21H21N6O2+
• Molecular Weight: 389.44 g/mol
• Exact Mass: 389.17
• IUPAC Name: (8R,8aS)-6-imino-8-(4-nitrophenyl)-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile
• SMILES: [H]/N=C1\C(C#N)C2=CC[NH+](CCC)C[C@H]2[C@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N
• InChI: InChI=1S/C21H20N6O2/c1-2-8-26-9-7-16-17(10-22)20(25)21(12-23,13-24)19(18(16)11-26)14-3-5-15(6-4-14)27(28)29/h3-7,17-19,25H,2,8-9,11H2,1H3/p+1/b25-20+/t17?,18-,19+/m1/s1
• InChIKey: CRYWZYFTQLVODW-JKKGRPLNSA-O
• XLogP: 1.74
• TPSA: 142.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.44
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,8aS)-6-imino-8-(4-nitrophenyl)-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?

The IUPAC name of (8R,8aS)-6-imino-8-(4-nitrophenyl)-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile (CID 11878414) is (8R,8aS)-6-imino-8-(4-nitrophenyl)-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile.

What is the SMILES notation for (8R,8aS)-6-imino-8-(4-nitrophenyl)-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?

The canonical SMILES for (8R,8aS)-6-imino-8-(4-nitrophenyl)-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile is [H]/N=C1\C(C#N)C2=CC[NH+](CCC)C[C@H]2[C@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N.

What is the InChIKey of (8R,8aS)-6-imino-8-(4-nitrophenyl)-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?

The InChIKey is CRYWZYFTQLVODW-JKKGRPLNSA-O. The full InChI is InChI=1S/C21H20N6O2/c1-2-8-26-9-7-16-17(10-22)20(25)21(12-23,13-24)19(18(16)11-26)14-3-5-15(6-4-14)27(28)29/h3-7,17-19,25H,2,8-9,11H2,1H3/p+1/b25-20+/t17?,18-,19+/m1/s1.

What are the key properties of (8R,8aS)-6-imino-8-(4-nitrophenyl)-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile?

(8R,8aS)-6-imino-8-(4-nitrophenyl)-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile has a molecular weight of 389.44 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,8aS)-6-imino-8-(4-nitrophenyl)-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-5,7,7-tricarbonitrile is sourced from PubChem (CID 11878414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).