2-[4-[5-[4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium dichloride

C24H26Cl2N4S — CID 90680395

IUPAC2-[4-[5-[4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium dichloride
SMILES[Cl-].[Cl-].c1cc(-c2ccc(-c3ccc(C4=[NH+]CCCN4)cc3)s2)ccc1C1=[NH+]CCCN1
InChIInChI=1S/C24H24N4S.2ClH/c1-13-25-23(26-14-1)19-7-3-17(4-8-19)21-11-12-22(29-21)18-5-9-20(10-6-18)24-27-15-2-16-28-24;;/h3-12H,1-2,13-16H2,(H,25,26)(H,27,28);2*1H
InChIKeyOFQLHASCDOGMQP-UHFFFAOYSA-N
MW473.47 g/mol
LogP-5.27
Rot. Bonds4

About 2-[4-[5-[4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium dichloride

2-[4-[5-[4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium dichloride (PubChem CID 90680395) has the molecular formula C24H26Cl2N4S and a molecular weight of 473.47 g/mol. Its IUPAC name is 2-[4-[5-[4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium dichloride.

Molecular Properties

Compound Name2-[4-[5-[4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium dichloride
PubChem CID90680395
Molecular FormulaC24H26Cl2N4S
Molecular Weight473.47 g/mol
Exact Mass472.13
IUPAC Name2-[4-[5-[4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium dichloride
SMILES[Cl-].[Cl-].c1cc(-c2ccc(-c3ccc(C4=[NH+]CCCN4)cc3)s2)ccc1C1=[NH+]CCCN1
InChIInChI=1S/C24H24N4S.2ClH/c1-13-25-23(26-14-1)19-7-3-17(4-8-19)21-11-12-22(29-21)18-5-9-20(10-6-18)24-27-15-2-16-28-24;;/h3-12H,1-2,13-16H2,(H,25,26)(H,27,28);2*1H
InChIKeyOFQLHASCDOGMQP-UHFFFAOYSA-N
XLogP-5.27
TPSA52.00 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 5-5.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 2-[4-[5-[4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium dichloride?
The IUPAC name of 2-[4-[5-[4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium dichloride (CID 90680395) is 2-[4-[5-[4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium dichloride.
What is the SMILES notation for 2-[4-[5-[4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium dichloride?
The canonical SMILES for 2-[4-[5-[4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium dichloride is [Cl-].[Cl-].c1cc(-c2ccc(-c3ccc(C4=[NH+]CCCN4)cc3)s2)ccc1C1=[NH+]CCCN1.
What is the InChIKey of 2-[4-[5-[4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium dichloride?
The InChIKey is OFQLHASCDOGMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4S.2ClH/c1-13-25-23(26-14-1)19-7-3-17(4-8-19)21-11-12-22(29-21)18-5-9-20(10-6-18)24-27-15-2-16-28-24;;/h3-12H,1-2,13-16H2,(H,25,26)(H,27,28);2*1H.
What are the key properties of 2-[4-[5-[4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium dichloride?
2-[4-[5-[4-(1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium dichloride has a molecular weight of 473.47 g/mol, XLogP of -5.27, 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-(1,4,5,6-tetrahydropyrimidin-3-ium-2-yl)phenyl]thiophen-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidin-3-ium dichloride is sourced from PubChem (CID 90680395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).