[4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]-formylazanide;rubidium(1+)

C22H33N2ORb — CID 143062692

IUPAC[4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]-formylazanide;rubidium(1+)
SMILESCC1(C)C=CC=C2CCN(CCC3CCC([N-]C=O)CC3)CCC2=C1.[Rb+]
InChIInChI=1S/C22H34N2O.Rb/c1-22(2)12-3-4-19-10-14-24(15-11-20(19)16-22)13-9-18-5-7-21(8-6-18)23-17-25;/h3-4,12,16-18,21H,5-11,13-15H2,1-2H3,(H,23,25);/q;+1/p-1
InChIKeyXMSDDEDFTXUGKQ-UHFFFAOYSA-M
MW426.99 g/mol
LogP2.01
Rot. Bonds5

About [4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]-formylazanide;rubidium(1+)

[4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]-formylazanide;rubidium(1+) (PubChem CID 143062692) has the molecular formula C22H33N2ORb and a molecular weight of 426.99 g/mol. Its IUPAC name is [4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]-formylazanide;rubidium(1+).

Molecular Properties

Compound Name[4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]-formylazanide;rubidium(1+)
PubChem CID143062692
Molecular FormulaC22H33N2ORb
Molecular Weight426.99 g/mol
Exact Mass426.17
IUPAC Name[4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]-formylazanide;rubidium(1+)
SMILESCC1(C)C=CC=C2CCN(CCC3CCC([N-]C=O)CC3)CCC2=C1.[Rb+]
InChIInChI=1S/C22H34N2O.Rb/c1-22(2)12-3-4-19-10-14-24(15-11-20(19)16-22)13-9-18-5-7-21(8-6-18)23-17-25;/h3-4,12,16-18,21H,5-11,13-15H2,1-2H3,(H,23,25);/q;+1/p-1
InChIKeyXMSDDEDFTXUGKQ-UHFFFAOYSA-M
XLogP2.01
TPSA34.41 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.99
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]-formylazanide;rubidium(1+)?
The IUPAC name of [4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]-formylazanide;rubidium(1+) (CID 143062692) is [4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]-formylazanide;rubidium(1+).
What is the SMILES notation for [4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]-formylazanide;rubidium(1+)?
The canonical SMILES for [4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]-formylazanide;rubidium(1+) is CC1(C)C=CC=C2CCN(CCC3CCC([N-]C=O)CC3)CCC2=C1.[Rb+].
What is the InChIKey of [4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]-formylazanide;rubidium(1+)?
The InChIKey is XMSDDEDFTXUGKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H34N2O.Rb/c1-22(2)12-3-4-19-10-14-24(15-11-20(19)16-22)13-9-18-5-7-21(8-6-18)23-17-25;/h3-4,12,16-18,21H,5-11,13-15H2,1-2H3,(H,23,25);/q;+1/p-1.
What are the key properties of [4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]-formylazanide;rubidium(1+)?
[4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]-formylazanide;rubidium(1+) has a molecular weight of 426.99 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(11,11-dimethyl-4-azabicyclo[5.5.0]dodeca-1(12),7,9-trien-4-yl)ethyl]cyclohexyl]-formylazanide;rubidium(1+) is sourced from PubChem (CID 143062692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).