8-methyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione

C13H24N4O2+2 — CID 9242366

IUPAC8-methyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione
SMILESC[NH+]1CCC2(CC1)NC(=O)N(C[NH+]1CCCC1)C2=O
InChIInChI=1S/C13H22N4O2/c1-15-8-4-13(5-9-15)11(18)17(12(19)14-13)10-16-6-2-3-7-16/h2-10H2,1H3,(H,14,19)/p+2
InChIKeyUZRYRISAZFYDGZ-UHFFFAOYSA-P
MW268.36 g/mol
LogP-2.78
Rot. Bonds2

About 8-methyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione

8-methyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione (PubChem CID 9242366) has the molecular formula C13H24N4O2+2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 8-methyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-methyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione
PubChem CID9242366
Molecular FormulaC13H24N4O2+2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Name8-methyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione
SMILESC[NH+]1CCC2(CC1)NC(=O)N(C[NH+]1CCCC1)C2=O
InChIInChI=1S/C13H22N4O2/c1-15-8-4-13(5-9-15)11(18)17(12(19)14-13)10-16-6-2-3-7-16/h2-10H2,1H3,(H,14,19)/p+2
InChIKeyUZRYRISAZFYDGZ-UHFFFAOYSA-P
XLogP-2.78
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 5-2.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-methyl-3-[[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione
CID 9452804
3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7911185
3-[(4-acetylpiperazin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2575572
3-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-8-methyl-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione
CID 9299011
3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7480002
3-[[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 11920976
3-[[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 8000634
3-[(4-benzylpiperidin-1-ium-1-yl)methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7911122
3-butyl-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 13436719
3-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 1422079
3-[[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9460325
2-(2,4-dioxo-1,3-diazaspiro[4.7]dodecan-3-yl)-N,N-dimethylacetamide
CID 9208145

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-methyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione (CID 9242366) is 8-methyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-methyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-methyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione is C[NH+]1CCC2(CC1)NC(=O)N(C[NH+]1CCCC1)C2=O.
What is the InChIKey of 8-methyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione?
The InChIKey is UZRYRISAZFYDGZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H22N4O2/c1-15-8-4-13(5-9-15)11(18)17(12(19)14-13)10-16-6-2-3-7-16/h2-10H2,1H3,(H,14,19)/p+2.
What are the key properties of 8-methyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione?
8-methyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione has a molecular weight of 268.36 g/mol, XLogP of -2.78, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 9242366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).