8-[(2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decan-8-yl)methyl]-2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decane

C31H60N2+2 — CID 59110829

IUPAC8-[(2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decan-8-yl)methyl]-2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decane
SMILESCCC1(C)C[N+]2(CCC(CC3CC[N+]4(CC3)CC(C)(CC)C(C)(CC)C4)CC2)CC1(C)CC
InChIInChI=1S/C31H60N2/c1-9-28(5)22-32(23-29(28,6)10-2)17-13-26(14-18-32)21-27-15-19-33(20-16-27)24-30(7,11-3)31(8,12-4)25-33/h26-27H,9-25H2,1-8H3/q+2
InChIKeyHTXHLBJDAMTQQA-UHFFFAOYSA-N
MW460.84 g/mol
LogP7.52
Rot. Bonds6

About 8-[(2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decan-8-yl)methyl]-2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decane

8-[(2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decan-8-yl)methyl]-2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decane (PubChem CID 59110829) has the molecular formula C31H60N2+2 and a molecular weight of 460.84 g/mol. Its IUPAC name is 8-[(2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decan-8-yl)methyl]-2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decane.

Molecular Properties

Compound Name8-[(2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decan-8-yl)methyl]-2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decane
PubChem CID59110829
Molecular FormulaC31H60N2+2
Molecular Weight460.84 g/mol
Exact Mass460.47
IUPAC Name8-[(2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decan-8-yl)methyl]-2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decane
SMILESCCC1(C)C[N+]2(CCC(CC3CC[N+]4(CC3)CC(C)(CC)C(C)(CC)C4)CC2)CC1(C)CC
InChIInChI=1S/C31H60N2/c1-9-28(5)22-32(23-29(28,6)10-2)17-13-26(14-18-32)21-27-15-19-33(20-16-27)24-30(7,11-3)31(8,12-4)25-33/h26-27H,9-25H2,1-8H3/q+2
InChIKeyHTXHLBJDAMTQQA-UHFFFAOYSA-N
XLogP7.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.84
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decan-8-yl)methyl]-2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decane?
The IUPAC name of 8-[(2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decan-8-yl)methyl]-2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decane (CID 59110829) is 8-[(2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decan-8-yl)methyl]-2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decane.
What is the SMILES notation for 8-[(2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decan-8-yl)methyl]-2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decane?
The canonical SMILES for 8-[(2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decan-8-yl)methyl]-2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decane is CCC1(C)C[N+]2(CCC(CC3CC[N+]4(CC3)CC(C)(CC)C(C)(CC)C4)CC2)CC1(C)CC.
What is the InChIKey of 8-[(2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decan-8-yl)methyl]-2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decane?
The InChIKey is HTXHLBJDAMTQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60N2/c1-9-28(5)22-32(23-29(28,6)10-2)17-13-26(14-18-32)21-27-15-19-33(20-16-27)24-30(7,11-3)31(8,12-4)25-33/h26-27H,9-25H2,1-8H3/q+2.
What are the key properties of 8-[(2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decan-8-yl)methyl]-2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decane?
8-[(2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decan-8-yl)methyl]-2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decane has a molecular weight of 460.84 g/mol, XLogP of 7.52, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decan-8-yl)methyl]-2,3-diethyl-2,3-dimethyl-5-azoniaspiro[4.5]decane is sourced from PubChem (CID 59110829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).