1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine

C24H28N3O2S+ — CID 168728577

IUPAC1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine
SMILESC[n+]1ccn(S(=O)(=O)N2CCCC(C3c4ccccc4CCc4ccccc43)C2)c1
InChIInChI=1S/C24H28N3O2S/c1-25-15-16-27(18-25)30(28,29)26-14-6-9-21(17-26)24-22-10-4-2-7-19(22)12-13-20-8-3-5-11-23(20)24/h2-5,7-8,10-11,15-16,18,21,24H,6,9,12-14,17H2,1H3/q+1
InChIKeyKHKDQJLLWAGBLD-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.05
Rot. Bonds3

About 1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine

1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine (PubChem CID 168728577) has the molecular formula C24H28N3O2S+ and a molecular weight of 422.57 g/mol. Its IUPAC name is 1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine.

Molecular Properties

Compound Name1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine
PubChem CID168728577
Molecular FormulaC24H28N3O2S+
Molecular Weight422.57 g/mol
Exact Mass422.19
IUPAC Name1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine
SMILESC[n+]1ccn(S(=O)(=O)N2CCCC(C3c4ccccc4CCc4ccccc43)C2)c1
InChIInChI=1S/C24H28N3O2S/c1-25-15-16-27(18-25)30(28,29)26-14-6-9-21(17-26)24-22-10-4-2-7-19(22)12-13-20-8-3-5-11-23(20)24/h2-5,7-8,10-11,15-16,18,21,24H,6,9,12-14,17H2,1H3/q+1
InChIKeyKHKDQJLLWAGBLD-UHFFFAOYSA-N
XLogP3.05
TPSA46.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(3-methylimidazol-3-ium-1-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 139490785
3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide
CID 168728625
3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-sulfonamide
CID 166755880
4-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 126509117
1-(3-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-2H-quinoline
CID 110865729
1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methylpiperidin-3-amine
CID 62536947
N-(4-methylphenyl)-N'-nitro-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine-1-carboximidamide
CID 174063916
(3R)-1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-3-amine
CID 102977640
1,1-dimethyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidin-1-ium iodide
CID 23372178
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(3S)-1-methylsulfonylpiperidin-3-yl]urea
CID 95197444
1-(1-methylsulfonylpiperidin-3-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 47765775
1-pentyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine
CID 21135993

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine?
The IUPAC name of 1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine (CID 168728577) is 1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine.
What is the SMILES notation for 1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine?
The canonical SMILES for 1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine is C[n+]1ccn(S(=O)(=O)N2CCCC(C3c4ccccc4CCc4ccccc43)C2)c1.
What is the InChIKey of 1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine?
The InChIKey is KHKDQJLLWAGBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N3O2S/c1-25-15-16-27(18-25)30(28,29)26-14-6-9-21(17-26)24-22-10-4-2-7-19(22)12-13-20-8-3-5-11-23(20)24/h2-5,7-8,10-11,15-16,18,21,24H,6,9,12-14,17H2,1H3/q+1.
What are the key properties of 1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine?
1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine has a molecular weight of 422.57 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylimidazol-3-ium-1-yl)sulfonyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine is sourced from PubChem (CID 168728577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).