7-methyl-5-(octylsulfanylmethyl)-6-phenyl-5H-pyrrolo[1,2-c]imidazole

C22H30N2S — CID 137446551

IUPAC7-methyl-5-(octylsulfanylmethyl)-6-phenyl-5H-pyrrolo[1,2-c]imidazole
SMILESCCCCCCCCSCC1C(c2ccccc2)=C(C)c2cncn21
InChIInChI=1S/C22H30N2S/c1-3-4-5-6-7-11-14-25-16-21-22(19-12-9-8-10-13-19)18(2)20-15-23-17-24(20)21/h8-10,12-13,15,17,21H,3-7,11,14,16H2,1-2H3
InChIKeyLVPAHLVTVQSKOS-UHFFFAOYSA-N
MW354.56 g/mol
LogP6.46
Rot. Bonds10

About 7-methyl-5-(octylsulfanylmethyl)-6-phenyl-5H-pyrrolo[1,2-c]imidazole

7-methyl-5-(octylsulfanylmethyl)-6-phenyl-5H-pyrrolo[1,2-c]imidazole (PubChem CID 137446551) has the molecular formula C22H30N2S and a molecular weight of 354.56 g/mol. Its IUPAC name is 7-methyl-5-(octylsulfanylmethyl)-6-phenyl-5H-pyrrolo[1,2-c]imidazole.

Molecular Properties

Compound Name7-methyl-5-(octylsulfanylmethyl)-6-phenyl-5H-pyrrolo[1,2-c]imidazole
PubChem CID137446551
Molecular FormulaC22H30N2S
Molecular Weight354.56 g/mol
Exact Mass354.21
IUPAC Name7-methyl-5-(octylsulfanylmethyl)-6-phenyl-5H-pyrrolo[1,2-c]imidazole
SMILESCCCCCCCCSCC1C(c2ccccc2)=C(C)c2cncn21
InChIInChI=1S/C22H30N2S/c1-3-4-5-6-7-11-14-25-16-21-22(19-12-9-8-10-13-19)18(2)20-15-23-17-24(20)21/h8-10,12-13,15,17,21H,3-7,11,14,16H2,1-2H3
InChIKeyLVPAHLVTVQSKOS-UHFFFAOYSA-N
XLogP6.46
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.56
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-(octylsulfanylmethyl)-6-phenyl-5H-pyrrolo[1,2-c]imidazole?
The IUPAC name of 7-methyl-5-(octylsulfanylmethyl)-6-phenyl-5H-pyrrolo[1,2-c]imidazole (CID 137446551) is 7-methyl-5-(octylsulfanylmethyl)-6-phenyl-5H-pyrrolo[1,2-c]imidazole.
What is the SMILES notation for 7-methyl-5-(octylsulfanylmethyl)-6-phenyl-5H-pyrrolo[1,2-c]imidazole?
The canonical SMILES for 7-methyl-5-(octylsulfanylmethyl)-6-phenyl-5H-pyrrolo[1,2-c]imidazole is CCCCCCCCSCC1C(c2ccccc2)=C(C)c2cncn21.
What is the InChIKey of 7-methyl-5-(octylsulfanylmethyl)-6-phenyl-5H-pyrrolo[1,2-c]imidazole?
The InChIKey is LVPAHLVTVQSKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2S/c1-3-4-5-6-7-11-14-25-16-21-22(19-12-9-8-10-13-19)18(2)20-15-23-17-24(20)21/h8-10,12-13,15,17,21H,3-7,11,14,16H2,1-2H3.
What are the key properties of 7-methyl-5-(octylsulfanylmethyl)-6-phenyl-5H-pyrrolo[1,2-c]imidazole?
7-methyl-5-(octylsulfanylmethyl)-6-phenyl-5H-pyrrolo[1,2-c]imidazole has a molecular weight of 354.56 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-(octylsulfanylmethyl)-6-phenyl-5H-pyrrolo[1,2-c]imidazole is sourced from PubChem (CID 137446551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).