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

C18H30N5O2S+3 — CID 9452804

IUPAC8-methyl-3-[[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione
SMILESC[NH+]1CCC2(CC1)NC(=O)N(C[NH+]1CC[NH+](Cc3cccs3)CC1)C2=O
InChIInChI=1S/C18H27N5O2S/c1-20-6-4-18(5-7-20)16(24)23(17(25)19-18)14-22-10-8-21(9-11-22)13-15-3-2-12-26-15/h2-3,12H,4-11,13-14H2,1H3,(H,19,25)/p+3
InChIKeyCRYFAIKOAMKUJR-UHFFFAOYSA-Q
MW380.54 g/mol
LogP-3.41
Rot. Bonds4

About 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

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 (PubChem CID 9452804) has the molecular formula C18H30N5O2S+3 and a molecular weight of 380.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-methyl-3-[[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione
PubChem CID9452804
Molecular FormulaC18H30N5O2S+3
Molecular Weight380.54 g/mol
Exact Mass380.21
IUPAC Name8-methyl-3-[[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione
SMILESC[NH+]1CCC2(CC1)NC(=O)N(C[NH+]1CC[NH+](Cc3cccs3)CC1)C2=O
InChIInChI=1S/C18H27N5O2S/c1-20-6-4-18(5-7-20)16(24)23(17(25)19-18)14-22-10-8-21(9-11-22)13-15-3-2-12-26-15/h2-3,12H,4-11,13-14H2,1H3,(H,19,25)/p+3
InChIKeyCRYFAIKOAMKUJR-UHFFFAOYSA-Q
XLogP-3.41
TPSA62.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 5-3.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-methyl-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3-diaza-8-azoniaspiro[4.5]decane-2,4-dione
CID 9242366
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
9-(2-thiophen-2-ylethyl)-6,9-diazaspiro[4.5]decane-7,10-dione
CID 64879048
3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7911185
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 55892057
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 8949115
3-[[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9320266
1-(2-methylphenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium
CID 6983170
3-[(4-acetylpiperazin-1-ium-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2575572
3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 8522020
3-[[(4S)-4-ethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9320644
8-methyl-3-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9321197

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[NH+]1CCC2(CC1)NC(=O)N(C[NH+]1CC[NH+](Cc3cccs3)CC1)C2=O.
What is the InChIKey of 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?
The InChIKey is CRYFAIKOAMKUJR-UHFFFAOYSA-Q. The full InChI is InChI=1S/C18H27N5O2S/c1-20-6-4-18(5-7-20)16(24)23(17(25)19-18)14-22-10-8-21(9-11-22)13-15-3-2-12-26-15/h2-3,12H,4-11,13-14H2,1H3,(H,19,25)/p+3.
What are the key properties of 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?
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 has a molecular weight of 380.54 g/mol, XLogP of -3.41, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 9452804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).