2-heptadecyl-1H-thieno[3,4-d]imidazole

C22H38N2S — CID 21200021

IUPAC2-heptadecyl-1H-thieno[3,4-d]imidazole
SMILESCCCCCCCCCCCCCCCCCc1nc2cscc2[nH]1
InChIInChI=1S/C22H38N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-20-18-25-19-21(20)24-22/h18-19H,2-17H2,1H3,(H,23,24)
InChIKeyMYRJTQLIFTZIBK-UHFFFAOYSA-N
MW362.63 g/mol
LogP8.04
Rot. Bonds16

About 2-heptadecyl-1H-thieno[3,4-d]imidazole

2-heptadecyl-1H-thieno[3,4-d]imidazole (PubChem CID 21200021) has the molecular formula C22H38N2S and a molecular weight of 362.63 g/mol. Its IUPAC name is 2-heptadecyl-1H-thieno[3,4-d]imidazole.

Molecular Properties

Compound Name2-heptadecyl-1H-thieno[3,4-d]imidazole
PubChem CID21200021
Molecular FormulaC22H38N2S
Molecular Weight362.63 g/mol
Exact Mass362.28
IUPAC Name2-heptadecyl-1H-thieno[3,4-d]imidazole
SMILESCCCCCCCCCCCCCCCCCc1nc2cscc2[nH]1
InChIInChI=1S/C22H38N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-20-18-25-19-21(20)24-22/h18-19H,2-17H2,1H3,(H,23,24)
InChIKeyMYRJTQLIFTZIBK-UHFFFAOYSA-N
XLogP8.04
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.63
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-undecyl-1H-thieno[3,4-d]imidazole
CID 21199937
2-docosyl-1H-benzimidazole
CID 141189761
2-(chloromethyl)-1H-thieno[3,4-d]imidazole
CID 22065996
5,6-difluoro-2-nonyl-1H-benzimidazole
CID 65427108
2-tetradecan-2-yl-1H-thieno[3,4-d]imidazole
CID 91357795
6-fluoro-2-undecyl-1H-benzimidazole
CID 65428080
2-heptadecyl-1H-benzimidazole;sulfuric acid
CID 70491996
5-bromo-6-fluoro-2-octyl-1H-benzimidazole
CID 79631418
2-hexyl-6-methoxy-1H-benzimidazole
CID 114753150
6-ethoxy-2-heptadecyl-1H-benzimidazole
CID 71336716
2-heptyl-3H-benzimidazole-5-carbonitrile
CID 79004327
2-butyl-6-(2-butyl-3H-benzimidazol-5-yl)-1H-benzimidazole
CID 101449351

Frequently Asked Questions

What is the IUPAC name of 2-heptadecyl-1H-thieno[3,4-d]imidazole?
The IUPAC name of 2-heptadecyl-1H-thieno[3,4-d]imidazole (CID 21200021) is 2-heptadecyl-1H-thieno[3,4-d]imidazole.
What is the SMILES notation for 2-heptadecyl-1H-thieno[3,4-d]imidazole?
The canonical SMILES for 2-heptadecyl-1H-thieno[3,4-d]imidazole is CCCCCCCCCCCCCCCCCc1nc2cscc2[nH]1.
What is the InChIKey of 2-heptadecyl-1H-thieno[3,4-d]imidazole?
The InChIKey is MYRJTQLIFTZIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-23-20-18-25-19-21(20)24-22/h18-19H,2-17H2,1H3,(H,23,24).
What are the key properties of 2-heptadecyl-1H-thieno[3,4-d]imidazole?
2-heptadecyl-1H-thieno[3,4-d]imidazole has a molecular weight of 362.63 g/mol, XLogP of 8.04, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecyl-1H-thieno[3,4-d]imidazole is sourced from PubChem (CID 21200021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).