7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine

C26H48N5+ — CID 163168836

About 7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine

7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine (PubChem CID 163168836) has the molecular formula C26H48N5+ and a molecular weight of 430.71 g/mol. Its IUPAC name is 7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine.

Molecular Properties

• Compound Name: 7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine
• PubChem CID: 163168836
• Molecular Formula: C26H48N5+
• Molecular Weight: 430.71 g/mol
• Exact Mass: 430.39
• IUPAC Name: 7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine
• SMILES: C=C1CCCC(C)(C)[C@H]1CCC(C)=CCCC(C)=CCN1C[NH+](C)C2NCNC(N)C21
• InChI: InChI=1S/C26H47N5/c1-19(12-13-22-21(3)11-8-15-26(22,4)5)9-7-10-20(2)14-16-31-18-30(6)25-23(31)24(27)28-17-29-25/h9,14,22-25,28-29H,3,7-8,10-13,15-18,27H2,1-2,4-6H3/p+1/t22-,23?,24?,25?/m0/s1
• InChIKey: IJMCLNXWZXPEIS-XKBRHGKYSA-O
• XLogP: 2.74
• TPSA: 57.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.71
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine?

The IUPAC name of 7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine (CID 163168836) is 7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine.

What is the SMILES notation for 7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine?

The canonical SMILES for 7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine is C=C1CCCC(C)(C)[C@H]1CCC(C)=CCCC(C)=CCN1C[NH+](C)C2NCNC(N)C21.

What is the InChIKey of 7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine?

The InChIKey is IJMCLNXWZXPEIS-XKBRHGKYSA-O. The full InChI is InChI=1S/C26H47N5/c1-19(12-13-22-21(3)11-8-15-26(22,4)5)9-7-10-20(2)14-16-31-18-30(6)25-23(31)24(27)28-17-29-25/h9,14,22-25,28-29H,3,7-8,10-13,15-18,27H2,1-2,4-6H3/p+1/t22-,23?,24?,25?/m0/s1.

What are the key properties of 7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine?

7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine has a molecular weight of 430.71 g/mol, XLogP of 2.74, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methyl-1,2,3,4,5,6,8,9-octahydropurin-9-ium-6-amine is sourced from PubChem (CID 163168836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).