(4aR,8aR)-1,1,4,4-tetrabutyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-diium dichloride

C24H50Cl2N2 — CID 131883004

IUPAC(4aR,8aR)-1,1,4,4-tetrabutyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-diium dichloride
SMILESCCCC[N+]1(CCCC)CC[N+](CCCC)(CCCC)[C@@H]2CCCC[C@H]21.[Cl-].[Cl-]
InChIInChI=1S/C24H50N2.2ClH/c1-5-9-17-25(18-10-6-2)21-22-26(19-11-7-3,20-12-8-4)24-16-14-13-15-23(24)25;;/h23-24H,5-22H2,1-4H3;2*1H/q+2;;/p-2/t23-,24-;;/m1../s1
InChIKeyXDZXOZMWRFCMLX-NILKIKDOSA-L
MW437.58 g/mol
LogP0.15
Rot. Bonds12

About (4aR,8aR)-1,1,4,4-tetrabutyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-diium dichloride

(4aR,8aR)-1,1,4,4-tetrabutyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-diium dichloride (PubChem CID 131883004) has the molecular formula C24H50Cl2N2 and a molecular weight of 437.58 g/mol. Its IUPAC name is (4aR,8aR)-1,1,4,4-tetrabutyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-diium dichloride.

Molecular Properties

Compound Name(4aR,8aR)-1,1,4,4-tetrabutyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-diium dichloride
PubChem CID131883004
Molecular FormulaC24H50Cl2N2
Molecular Weight437.58 g/mol
Exact Mass436.34
IUPAC Name(4aR,8aR)-1,1,4,4-tetrabutyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-diium dichloride
SMILESCCCC[N+]1(CCCC)CC[N+](CCCC)(CCCC)[C@@H]2CCCC[C@H]21.[Cl-].[Cl-]
InChIInChI=1S/C24H50N2.2ClH/c1-5-9-17-25(18-10-6-2)21-22-26(19-11-7-3,20-12-8-4)24-16-14-13-15-23(24)25;;/h23-24H,5-22H2,1-4H3;2*1H/q+2;;/p-2/t23-,24-;;/m1../s1
InChIKeyXDZXOZMWRFCMLX-NILKIKDOSA-L
XLogP0.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (4aR,8aR)-1,1,4,4-tetrabutyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-diium dichloride with MolForge

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Related Compounds

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1-butyl-1-azoniabicyclo[3.1.0]hexane
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1-butyl-1-azoniabicyclo[2.2.2]octane bromide
CID 71437460
1-butyl-2-methyl-1-oxidopyrrolidin-1-ium
CID 166732413
1-butyl-1-methylpyrrolidin-1-ium iodide
CID 11076461
2-butyl-1-methyl-1-propylpyrrolidin-1-ium
CID 178182566

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1,1,4,4-tetrabutyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-diium dichloride?
The IUPAC name of (4aR,8aR)-1,1,4,4-tetrabutyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-diium dichloride (CID 131883004) is (4aR,8aR)-1,1,4,4-tetrabutyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-diium dichloride.
What is the SMILES notation for (4aR,8aR)-1,1,4,4-tetrabutyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-diium dichloride?
The canonical SMILES for (4aR,8aR)-1,1,4,4-tetrabutyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-diium dichloride is CCCC[N+]1(CCCC)CC[N+](CCCC)(CCCC)[C@@H]2CCCC[C@H]21.[Cl-].[Cl-].
What is the InChIKey of (4aR,8aR)-1,1,4,4-tetrabutyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-diium dichloride?
The InChIKey is XDZXOZMWRFCMLX-NILKIKDOSA-L. The full InChI is InChI=1S/C24H50N2.2ClH/c1-5-9-17-25(18-10-6-2)21-22-26(19-11-7-3,20-12-8-4)24-16-14-13-15-23(24)25;;/h23-24H,5-22H2,1-4H3;2*1H/q+2;;/p-2/t23-,24-;;/m1../s1.
What are the key properties of (4aR,8aR)-1,1,4,4-tetrabutyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-diium dichloride?
(4aR,8aR)-1,1,4,4-tetrabutyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-diium dichloride has a molecular weight of 437.58 g/mol, XLogP of 0.15, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1,1,4,4-tetrabutyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-diium dichloride is sourced from PubChem (CID 131883004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).