4-heptyl-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-4-ium

C17H23N2S+ — CID 59324088

IUPAC4-heptyl-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-4-ium
SMILESCCCCCCC[n+]1c2ccccc2n2c(C)csc21
InChIInChI=1S/C17H23N2S/c1-3-4-5-6-9-12-18-15-10-7-8-11-16(15)19-14(2)13-20-17(18)19/h7-8,10-11,13H,3-6,9,12H2,1-2H3/q+1
InChIKeyJQTKROVEIPFTBV-UHFFFAOYSA-N
MW287.45 g/mol
LogP4.72
Rot. Bonds6

About 4-heptyl-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-4-ium

4-heptyl-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-4-ium (PubChem CID 59324088) has the molecular formula C17H23N2S+ and a molecular weight of 287.45 g/mol. Its IUPAC name is 4-heptyl-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-4-ium.

Molecular Properties

Compound Name4-heptyl-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-4-ium
PubChem CID59324088
Molecular FormulaC17H23N2S+
Molecular Weight287.45 g/mol
Exact Mass287.16
IUPAC Name4-heptyl-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-4-ium
SMILESCCCCCCC[n+]1c2ccccc2n2c(C)csc21
InChIInChI=1S/C17H23N2S/c1-3-4-5-6-9-12-18-15-10-7-8-11-16(15)19-14(2)13-20-17(18)19/h7-8,10-11,13H,3-6,9,12H2,1-2H3/q+1
InChIKeyJQTKROVEIPFTBV-UHFFFAOYSA-N
XLogP4.72
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-ethyl-3-pentylbenzimidazol-3-ium-2-yl)methanol
CID 87324485
10-octadecylacridin-10-ium
CID 19067410
3-nonyl-1,3-benzothiazol-3-ium
CID 72734630
3-heptyl-1,3-benzothiazol-3-ium iodide
CID 67728980
3-heptyl-2,4-dimethyl-1,3-thiazol-3-ium iodide
CID 13366446
1,3-di(undecyl)benzimidazol-3-ium
CID 139045147
1-butyl-3-ethyl-2-(trifluoromethyl)benzimidazol-1-ium bromide
CID 153338163
1-pentyl-3-[(3-pentyl-2H-benzimidazol-3-ium-2-id-1-yl)methyl]-2H-benzimidazol-1-ium-2-ide
CID 139140597
3-heptadecyl-2-octadecyl-1H-benzimidazol-3-ium
CID 156853108
1-(3-heptyl-2-methyl-1,3-thiazol-3-ium-4-yl)-N,N-dimethyl-2-phenylethenamine iodide
CID 66779183
3-butyl-2-methyl-1H-benzimidazol-3-ium iodide
CID 141472631
4-methyl-1-pentylquinolin-1-ium
CID 86110329

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-4-ium?
The IUPAC name of 4-heptyl-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-4-ium (CID 59324088) is 4-heptyl-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-4-ium.
What is the SMILES notation for 4-heptyl-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-4-ium?
The canonical SMILES for 4-heptyl-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-4-ium is CCCCCCC[n+]1c2ccccc2n2c(C)csc21.
What is the InChIKey of 4-heptyl-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-4-ium?
The InChIKey is JQTKROVEIPFTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N2S/c1-3-4-5-6-9-12-18-15-10-7-8-11-16(15)19-14(2)13-20-17(18)19/h7-8,10-11,13H,3-6,9,12H2,1-2H3/q+1.
What are the key properties of 4-heptyl-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-4-ium?
4-heptyl-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-4-ium has a molecular weight of 287.45 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-4-ium is sourced from PubChem (CID 59324088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).