2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-dimethylacetamide

C15H28N3O2+ — CID 11932041

IUPAC2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CNC(=O)C[NH+]1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C15H27N3O2/c1-17(2)15(20)9-16-14(19)11-18-8-7-12-5-3-4-6-13(12)10-18/h12-13H,3-11H2,1-2H3,(H,16,19)/p+1/t12-,13-/m1/s1
InChIKeyPOUIGAIKIOQGEA-CHWSQXEVSA-O
MW282.41 g/mol
LogP-0.71
Rot. Bonds4

About 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-dimethylacetamide

2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-dimethylacetamide (PubChem CID 11932041) has the molecular formula C15H28N3O2+ and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-dimethylacetamide
PubChem CID11932041
Molecular FormulaC15H28N3O2+
Molecular Weight282.41 g/mol
Exact Mass282.22
IUPAC Name2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CNC(=O)C[NH+]1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C15H27N3O2/c1-17(2)15(20)9-16-14(19)11-18-8-7-12-5-3-4-6-13(12)10-18/h12-13H,3-11H2,1-2H3,(H,16,19)/p+1/t12-,13-/m1/s1
InChIKeyPOUIGAIKIOQGEA-CHWSQXEVSA-O
XLogP-0.71
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-dimethylacetamide (CID 11932041) is 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-dimethylacetamide is CN(C)C(=O)CNC(=O)C[NH+]1CC[C@H]2CCCC[C@@H]2C1.
What is the InChIKey of 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-dimethylacetamide?
The InChIKey is POUIGAIKIOQGEA-CHWSQXEVSA-O. The full InChI is InChI=1S/C15H27N3O2/c1-17(2)15(20)9-16-14(19)11-18-8-7-12-5-3-4-6-13(12)10-18/h12-13H,3-11H2,1-2H3,(H,16,19)/p+1/t12-,13-/m1/s1.
What are the key properties of 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-dimethylacetamide?
2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-dimethylacetamide has a molecular weight of 282.41 g/mol, XLogP of -0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 11932041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).