1-butyl-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium

C22H28ClN4S+ — CID 8812914

IUPAC1-butyl-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium
SMILESCCCCN1C[NH+](CCSCc2ccc(Cl)cc2)Cn2c1nc1ccccc12
InChIInChI=1S/C22H27ClN4S/c1-2-3-12-26-16-25(13-14-28-15-18-8-10-19(23)11-9-18)17-27-21-7-5-4-6-20(21)24-22(26)27/h4-11H,2-3,12-17H2,1H3/p+1
InChIKeyMMWCEXPIYPWHHQ-UHFFFAOYSA-O
MW416.01 g/mol
LogP4.04
Rot. Bonds8

About 1-butyl-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium

1-butyl-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium (PubChem CID 8812914) has the molecular formula C22H28ClN4S+ and a molecular weight of 416.01 g/mol. Its IUPAC name is 1-butyl-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium.

Molecular Properties

Compound Name1-butyl-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium
PubChem CID8812914
Molecular FormulaC22H28ClN4S+
Molecular Weight416.01 g/mol
Exact Mass415.17
IUPAC Name1-butyl-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium
SMILESCCCCN1C[NH+](CCSCc2ccc(Cl)cc2)Cn2c1nc1ccccc12
InChIInChI=1S/C22H27ClN4S/c1-2-3-12-26-16-25(13-14-28-15-18-8-10-19(23)11-9-18)17-27-21-7-5-4-6-20(21)24-22(26)27/h4-11H,2-3,12-17H2,1H3/p+1
InChIKeyMMWCEXPIYPWHHQ-UHFFFAOYSA-O
XLogP4.04
TPSA25.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.01
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[2-(3-chlorophenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium
CID 7996921
3-(1-butyl-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 8003421
1-butyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium
CID 8003384
1-butyl-3-[2-(4-chlorophenoxy)ethyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
CID 8812925
(2S)-1-[3-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium-1-yl]propan-2-ol
CID 8003393
2-benzylsulfanyl-1-butylbenzimidazole
CID 46731856
2-[(4-chlorophenyl)sulfanylmethyl]-1-nonylbenzimidazole
CID 18878229
2-[(4-chlorophenyl)methyl]-1-hexylbenzimidazole
CID 18878400
1-[(4-chlorophenyl)methyl]-2-pentylbenzimidazole
CID 4627166
1-(4-chlorophenyl)-2-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)ethanone
CID 23847688
2-[(4-chlorophenyl)methylsulfanyl]-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide
CID 55340316
2-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)ethanamine
CID 96619297

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium?
The IUPAC name of 1-butyl-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium (CID 8812914) is 1-butyl-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium.
What is the SMILES notation for 1-butyl-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium?
The canonical SMILES for 1-butyl-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium is CCCCN1C[NH+](CCSCc2ccc(Cl)cc2)Cn2c1nc1ccccc12.
What is the InChIKey of 1-butyl-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium?
The InChIKey is MMWCEXPIYPWHHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27ClN4S/c1-2-3-12-26-16-25(13-14-28-15-18-8-10-19(23)11-9-18)17-27-21-7-5-4-6-20(21)24-22(26)27/h4-11H,2-3,12-17H2,1H3/p+1.
What are the key properties of 1-butyl-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium?
1-butyl-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium has a molecular weight of 416.01 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3,4-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-3-ium is sourced from PubChem (CID 8812914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).