2,3-diethyl-8-[3-[2-ethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.5]decan-8-yl]propyl]-5-azoniaspiro[4.5]decane

C37H72N3+3 — CID 59080082

About 2,3-diethyl-8-[3-[2-ethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.5]decan-8-yl]propyl]-5-azoniaspiro[4.5]decane

2,3-diethyl-8-[3-[2-ethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.5]decan-8-yl]propyl]-5-azoniaspiro[4.5]decane (PubChem CID 59080082) has the molecular formula C37H72N3+3 and a molecular weight of 559.00 g/mol. Its IUPAC name is 2,3-diethyl-8-[3-[2-ethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.5]decan-8-yl]propyl]-5-azoniaspiro[4.5]decane.

Molecular Properties

• Compound Name: 2,3-diethyl-8-[3-[2-ethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.5]decan-8-yl]propyl]-5-azoniaspiro[4.5]decane
• PubChem CID: 59080082
• Molecular Formula: C37H72N3+3
• Molecular Weight: 559.00 g/mol
• Exact Mass: 558.57
• IUPAC Name: 2,3-diethyl-8-[3-[2-ethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.5]decan-8-yl]propyl]-5-azoniaspiro[4.5]decane
• SMILES: CCC1C[N+](C)(C)CC1CCC1C[N+]2(CCC(CCCC3CC[N+]4(CC3)CC(CC)C(CC)C4)CC2)CC1CC
• InChI: InChI=1S/C37H72N3/c1-7-32-24-38(5,6)25-36(32)14-15-37-29-40(28-35(37)10-4)22-18-31(19-23-40)13-11-12-30-16-20-39(21-17-30)26-33(8-2)34(9-3)27-39/h30-37H,7-29H2,1-6H3/q+3
• InChIKey: RKDLMYFQEKGAMM-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 0.00 Ų
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.00
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-diethyl-8-[3-[2-ethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.5]decan-8-yl]propyl]-5-azoniaspiro[4.5]decane?

The IUPAC name of 2,3-diethyl-8-[3-[2-ethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.5]decan-8-yl]propyl]-5-azoniaspiro[4.5]decane (CID 59080082) is 2,3-diethyl-8-[3-[2-ethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.5]decan-8-yl]propyl]-5-azoniaspiro[4.5]decane.

What is the SMILES notation for 2,3-diethyl-8-[3-[2-ethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.5]decan-8-yl]propyl]-5-azoniaspiro[4.5]decane?

The canonical SMILES for 2,3-diethyl-8-[3-[2-ethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.5]decan-8-yl]propyl]-5-azoniaspiro[4.5]decane is CCC1C[N+](C)(C)CC1CCC1C[N+]2(CCC(CCCC3CC[N+]4(CC3)CC(CC)C(CC)C4)CC2)CC1CC.

What is the InChIKey of 2,3-diethyl-8-[3-[2-ethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.5]decan-8-yl]propyl]-5-azoniaspiro[4.5]decane?

The InChIKey is RKDLMYFQEKGAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72N3/c1-7-32-24-38(5,6)25-36(32)14-15-37-29-40(28-35(37)10-4)22-18-31(19-23-40)13-11-12-30-16-20-39(21-17-30)26-33(8-2)34(9-3)27-39/h30-37H,7-29H2,1-6H3/q+3.

What are the key properties of 2,3-diethyl-8-[3-[2-ethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.5]decan-8-yl]propyl]-5-azoniaspiro[4.5]decane?

2,3-diethyl-8-[3-[2-ethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.5]decan-8-yl]propyl]-5-azoniaspiro[4.5]decane has a molecular weight of 559.00 g/mol, XLogP of 7.84, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-diethyl-8-[3-[2-ethyl-3-[2-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)ethyl]-5-azoniaspiro[4.5]decan-8-yl]propyl]-5-azoniaspiro[4.5]decane is sourced from PubChem (CID 59080082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).