2-[4-[5-[4-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-4,5-dihydro-1H-imidazol-3-ium dichloride

C22H22Cl2N4S — CID 90680394

IUPAC2-[4-[5-[4-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-4,5-dihydro-1H-imidazol-3-ium dichloride
SMILES[Cl-].[Cl-].c1cc(-c2ccc(-c3ccc(C4=[NH+]CCN4)cc3)s2)ccc1C1=[NH+]CCN1
InChIInChI=1S/C22H20N4S.2ClH/c1-5-17(21-23-11-12-24-21)6-2-15(1)19-9-10-20(27-19)16-3-7-18(8-4-16)22-25-13-14-26-22;;/h1-10H,11-14H2,(H,23,24)(H,25,26);2*1H
InChIKeyMPAFXIVSVXTTGZ-UHFFFAOYSA-N
MW445.42 g/mol
LogP-6.05
Rot. Bonds4

About 2-[4-[5-[4-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-4,5-dihydro-1H-imidazol-3-ium dichloride

2-[4-[5-[4-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-4,5-dihydro-1H-imidazol-3-ium dichloride (PubChem CID 90680394) has the molecular formula C22H22Cl2N4S and a molecular weight of 445.42 g/mol. Its IUPAC name is 2-[4-[5-[4-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-4,5-dihydro-1H-imidazol-3-ium dichloride.

Molecular Properties

Compound Name2-[4-[5-[4-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-4,5-dihydro-1H-imidazol-3-ium dichloride
PubChem CID90680394
Molecular FormulaC22H22Cl2N4S
Molecular Weight445.42 g/mol
Exact Mass444.09
IUPAC Name2-[4-[5-[4-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-4,5-dihydro-1H-imidazol-3-ium dichloride
SMILES[Cl-].[Cl-].c1cc(-c2ccc(-c3ccc(C4=[NH+]CCN4)cc3)s2)ccc1C1=[NH+]CCN1
InChIInChI=1S/C22H20N4S.2ClH/c1-5-17(21-23-11-12-24-21)6-2-15(1)19-9-10-20(27-19)16-3-7-18(8-4-16)22-25-13-14-26-22;;/h1-10H,11-14H2,(H,23,24)(H,25,26);2*1H
InChIKeyMPAFXIVSVXTTGZ-UHFFFAOYSA-N
XLogP-6.05
TPSA52.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 5-6.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 2-[4-[5-[4-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-4,5-dihydro-1H-imidazol-3-ium dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[4-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-4,5-dihydro-1H-imidazol-3-ium dichloride?
The IUPAC name of 2-[4-[5-[4-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-4,5-dihydro-1H-imidazol-3-ium dichloride (CID 90680394) is 2-[4-[5-[4-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-4,5-dihydro-1H-imidazol-3-ium dichloride.
What is the SMILES notation for 2-[4-[5-[4-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-4,5-dihydro-1H-imidazol-3-ium dichloride?
The canonical SMILES for 2-[4-[5-[4-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-4,5-dihydro-1H-imidazol-3-ium dichloride is [Cl-].[Cl-].c1cc(-c2ccc(-c3ccc(C4=[NH+]CCN4)cc3)s2)ccc1C1=[NH+]CCN1.
What is the InChIKey of 2-[4-[5-[4-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-4,5-dihydro-1H-imidazol-3-ium dichloride?
The InChIKey is MPAFXIVSVXTTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4S.2ClH/c1-5-17(21-23-11-12-24-21)6-2-15(1)19-9-10-20(27-19)16-3-7-18(8-4-16)22-25-13-14-26-22;;/h1-10H,11-14H2,(H,23,24)(H,25,26);2*1H.
What are the key properties of 2-[4-[5-[4-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-4,5-dihydro-1H-imidazol-3-ium dichloride?
2-[4-[5-[4-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-4,5-dihydro-1H-imidazol-3-ium dichloride has a molecular weight of 445.42 g/mol, XLogP of -6.05, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-(4,5-dihydro-1H-imidazol-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-4,5-dihydro-1H-imidazol-3-ium dichloride is sourced from PubChem (CID 90680394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).