5-(2,2-dimethyl-6-methylidenecyclohexyl)-1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethylpentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-3-en-1-yl)pentane-1,5-dione

C120H184N4O12+4 — CID 160753318

About 5-(2,2-dimethyl-6-methylidenecyclohexyl)-1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethylpentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-3-en-1-yl)pentane-1,5-dione

5-(2,2-dimethyl-6-methylidenecyclohexyl)-1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethylpentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-3-en-1-yl)pentane-1,5-dione (PubChem CID 160753318) has the molecular formula C120H184N4O12+4 and a molecular weight of 1874.81 g/mol. Its IUPAC name is 5-(2,2-dimethyl-6-methylidenecyclohexyl)-1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethylpentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-3-en-1-yl)pentane-1,5-dione.

Molecular Properties

• Compound Name: 5-(2,2-dimethyl-6-methylidenecyclohexyl)-1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethylpentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-3-en-1-yl)pentane-1,5-dione
• PubChem CID: 160753318
• Molecular Formula: C120H184N4O12+4
• Molecular Weight: 1874.81 g/mol
• Exact Mass: 1873.39
• IUPAC Name: 5-(2,2-dimethyl-6-methylidenecyclohexyl)-1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethylpentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-3-en-1-yl)pentane-1,5-dione
• SMILES: C=C1CCCC(C)(C)C1C(=O)CC(C)C(C)C(=O)c1ccc(OCC[N+]2(C)CCC(C)C2)cc1.CC1=C(C(=O)CC(C)C(C)C(=O)c2ccc(OCC[N+]3(C)CCC(C)C3)cc2)C(C)(C)CCC1.CC1=CCCC(C)(C)C1C(=O)CC(C)C(C)C(=O)c1ccc(OCC[N+]2(C)CCC(C)C2)cc1.CC1CC[N+](C)(CCOc2ccc(C(=O)C(C)C(C)CC(=O)C3C(C)C=CCC3(C)C)cc2)C1
• InChI: InChI=1S/4C30H46NO3/c4*1-21-14-16-31(7,20-21)17-18-34-26-12-10-25(11-13-26)29(33)24(4)23(3)19-27(32)28-22(2)9-8-15-30(28,5)6/h10-13,21,23-24H,8-9,14-20H2,1-7H3;9-13,21,23-24,28H,8,14-20H2,1-7H3;8-13,21-24,28H,14-20H2,1-7H3;10-13,21,23-24,28H,2,8-9,14-20H2,1,3-7H3/q4*+1
• InChIKey: RXCKDYAJWOGTEJ-UHFFFAOYSA-N
• XLogP: 25.39
• TPSA: 173.48 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 40
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1874.81
LogP ≤ 5	25.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethyl-6-methylidenecyclohexyl)-1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethylpentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-3-en-1-yl)pentane-1,5-dione?

The IUPAC name of 5-(2,2-dimethyl-6-methylidenecyclohexyl)-1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethylpentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-3-en-1-yl)pentane-1,5-dione (CID 160753318) is 5-(2,2-dimethyl-6-methylidenecyclohexyl)-1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethylpentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-3-en-1-yl)pentane-1,5-dione.

What is the SMILES notation for 5-(2,2-dimethyl-6-methylidenecyclohexyl)-1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethylpentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-3-en-1-yl)pentane-1,5-dione?

The canonical SMILES for 5-(2,2-dimethyl-6-methylidenecyclohexyl)-1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethylpentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-3-en-1-yl)pentane-1,5-dione is C=C1CCCC(C)(C)C1C(=O)CC(C)C(C)C(=O)c1ccc(OCC[N+]2(C)CCC(C)C2)cc1.CC1=C(C(=O)CC(C)C(C)C(=O)c2ccc(OCC[N+]3(C)CCC(C)C3)cc2)C(C)(C)CCC1.CC1=CCCC(C)(C)C1C(=O)CC(C)C(C)C(=O)c1ccc(OCC[N+]2(C)CCC(C)C2)cc1.CC1CC[N+](C)(CCOc2ccc(C(=O)C(C)C(C)CC(=O)C3C(C)C=CCC3(C)C)cc2)C1.

What is the InChIKey of 5-(2,2-dimethyl-6-methylidenecyclohexyl)-1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethylpentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-3-en-1-yl)pentane-1,5-dione?

The InChIKey is RXCKDYAJWOGTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C30H46NO3/c4*1-21-14-16-31(7,20-21)17-18-34-26-12-10-25(11-13-26)29(33)24(4)23(3)19-27(32)28-22(2)9-8-15-30(28,5)6/h10-13,21,23-24H,8-9,14-20H2,1-7H3;9-13,21,23-24,28H,8,14-20H2,1-7H3;8-13,21-24,28H,14-20H2,1-7H3;10-13,21,23-24,28H,2,8-9,14-20H2,1,3-7H3/q4*+1.

What are the key properties of 5-(2,2-dimethyl-6-methylidenecyclohexyl)-1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethylpentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-3-en-1-yl)pentane-1,5-dione?

5-(2,2-dimethyl-6-methylidenecyclohexyl)-1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethylpentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-3-en-1-yl)pentane-1,5-dione has a molecular weight of 1874.81 g/mol, XLogP of 25.39, 40 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,2-dimethyl-6-methylidenecyclohexyl)-1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethylpentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohexen-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)pentane-1,5-dione;1-[4-[2-(1,3-dimethylpyrrolidin-1-ium-1-yl)ethoxy]phenyl]-2,3-dimethyl-5-(2,6,6-trimethylcyclohex-3-en-1-yl)pentane-1,5-dione is sourced from PubChem (CID 160753318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).