2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide

C14H26N3O2+ — CID 11931310

IUPAC2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide
SMILESCCNC(=O)NC(=O)C[NH+]1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C14H25N3O2/c1-2-15-14(19)16-13(18)10-17-9-5-7-11-6-3-4-8-12(11)17/h11-12H,2-10H2,1H3,(H2,15,16,18,19)/p+1/t11-,12+/m1/s1
InChIKeyHNJQZQMDECKFBC-NEPJUHHUSA-O
MW268.38 g/mol
LogP0.07
Rot. Bonds3

About 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide

2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide (PubChem CID 11931310) has the molecular formula C14H26N3O2+ and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide
PubChem CID11931310
Molecular FormulaC14H26N3O2+
Molecular Weight268.38 g/mol
Exact Mass268.20
IUPAC Name2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide
SMILESCCNC(=O)NC(=O)C[NH+]1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C14H25N3O2/c1-2-15-14(19)16-13(18)10-17-9-5-7-11-6-3-4-8-12(11)17/h11-12H,2-10H2,1H3,(H2,15,16,18,19)/p+1/t11-,12+/m1/s1
InChIKeyHNJQZQMDECKFBC-NEPJUHHUSA-O
XLogP0.07
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide?
The IUPAC name of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide (CID 11931310) is 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide?
The canonical SMILES for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide is CCNC(=O)NC(=O)C[NH+]1CCC[C@H]2CCCC[C@@H]21.
What is the InChIKey of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide?
The InChIKey is HNJQZQMDECKFBC-NEPJUHHUSA-O. The full InChI is InChI=1S/C14H25N3O2/c1-2-15-14(19)16-13(18)10-17-9-5-7-11-6-3-4-8-12(11)17/h11-12H,2-10H2,1H3,(H2,15,16,18,19)/p+1/t11-,12+/m1/s1.
What are the key properties of 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide?
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide has a molecular weight of 268.38 g/mol, XLogP of 0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]-N-(ethylcarbamoyl)acetamide is sourced from PubChem (CID 11931310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).