2-(dibenzothiophen-4-ylmethyl)-4,5-dihydro-1H-imidazol-1-ium chloride

C16H15ClN2S — CID 29789

IUPAC2-(dibenzothiophen-4-ylmethyl)-4,5-dihydro-1H-imidazol-1-ium chloride
SMILES[Cl-].c1ccc2c(c1)sc1c(CC3=NCC[NH2+]3)cccc12
InChIInChI=1S/C16H14N2S.ClH/c1-2-7-14-12(5-1)13-6-3-4-11(16(13)19-14)10-15-17-8-9-18-15;/h1-7H,8-10H2,(H,17,18);1H
InChIKeyAQDXQEIXHCMWBN-UHFFFAOYSA-N
MW302.83 g/mol
LogP-0.42
Rot. Bonds2

About 2-(dibenzothiophen-4-ylmethyl)-4,5-dihydro-1H-imidazol-1-ium chloride

2-(dibenzothiophen-4-ylmethyl)-4,5-dihydro-1H-imidazol-1-ium chloride (PubChem CID 29789) has the molecular formula C16H15ClN2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 2-(dibenzothiophen-4-ylmethyl)-4,5-dihydro-1H-imidazol-1-ium chloride.

Molecular Properties

Compound Name2-(dibenzothiophen-4-ylmethyl)-4,5-dihydro-1H-imidazol-1-ium chloride
PubChem CID29789
Molecular FormulaC16H15ClN2S
Molecular Weight302.83 g/mol
Exact Mass302.06
IUPAC Name2-(dibenzothiophen-4-ylmethyl)-4,5-dihydro-1H-imidazol-1-ium chloride
SMILES[Cl-].c1ccc2c(c1)sc1c(CC3=NCC[NH2+]3)cccc12
InChIInChI=1S/C16H14N2S.ClH/c1-2-7-14-12(5-1)13-6-3-4-11(16(13)19-14)10-15-17-8-9-18-15;/h1-7H,8-10H2,(H,17,18);1H
InChIKeyAQDXQEIXHCMWBN-UHFFFAOYSA-N
XLogP-0.42
TPSA28.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(dibenzothiophen-4-ylmethyl)-4,5-dihydro-1H-imidazol-1-ium chloride?
The IUPAC name of 2-(dibenzothiophen-4-ylmethyl)-4,5-dihydro-1H-imidazol-1-ium chloride (CID 29789) is 2-(dibenzothiophen-4-ylmethyl)-4,5-dihydro-1H-imidazol-1-ium chloride.
What is the SMILES notation for 2-(dibenzothiophen-4-ylmethyl)-4,5-dihydro-1H-imidazol-1-ium chloride?
The canonical SMILES for 2-(dibenzothiophen-4-ylmethyl)-4,5-dihydro-1H-imidazol-1-ium chloride is [Cl-].c1ccc2c(c1)sc1c(CC3=NCC[NH2+]3)cccc12.
What is the InChIKey of 2-(dibenzothiophen-4-ylmethyl)-4,5-dihydro-1H-imidazol-1-ium chloride?
The InChIKey is AQDXQEIXHCMWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S.ClH/c1-2-7-14-12(5-1)13-6-3-4-11(16(13)19-14)10-15-17-8-9-18-15;/h1-7H,8-10H2,(H,17,18);1H.
What are the key properties of 2-(dibenzothiophen-4-ylmethyl)-4,5-dihydro-1H-imidazol-1-ium chloride?
2-(dibenzothiophen-4-ylmethyl)-4,5-dihydro-1H-imidazol-1-ium chloride has a molecular weight of 302.83 g/mol, XLogP of -0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibenzothiophen-4-ylmethyl)-4,5-dihydro-1H-imidazol-1-ium chloride is sourced from PubChem (CID 29789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).