3-(4-benzhydrylpiperazin-4-ium-1-yl)-1-benzyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione

C34H34N5O2S+ — CID 3321090

IUPAC3-(4-benzhydrylpiperazin-4-ium-1-yl)-1-benzyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione
SMILESCc1cc(C)nc(SC2=C(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C(=O)N(Cc3ccccc3)C2=O)n1
InChIInChI=1S/C34H33N5O2S/c1-24-22-25(2)36-34(35-24)42-31-30(32(40)39(33(31)41)23-26-12-6-3-7-13-26)38-20-18-37(19-21-38)29(27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-17,22,29H,18-21,23H2,1-2H3/p+1
InChIKeyATYHHZSJGDZHSM-UHFFFAOYSA-O
MW576.75 g/mol
LogP3.96
Rot. Bonds8

About 3-(4-benzhydrylpiperazin-4-ium-1-yl)-1-benzyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione

3-(4-benzhydrylpiperazin-4-ium-1-yl)-1-benzyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione (PubChem CID 3321090) has the molecular formula C34H34N5O2S+ and a molecular weight of 576.75 g/mol. Its IUPAC name is 3-(4-benzhydrylpiperazin-4-ium-1-yl)-1-benzyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-benzhydrylpiperazin-4-ium-1-yl)-1-benzyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione
PubChem CID3321090
Molecular FormulaC34H34N5O2S+
Molecular Weight576.75 g/mol
Exact Mass576.24
IUPAC Name3-(4-benzhydrylpiperazin-4-ium-1-yl)-1-benzyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione
SMILESCc1cc(C)nc(SC2=C(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C(=O)N(Cc3ccccc3)C2=O)n1
InChIInChI=1S/C34H33N5O2S/c1-24-22-25(2)36-34(35-24)42-31-30(32(40)39(33(31)41)23-26-12-6-3-7-13-26)38-20-18-37(19-21-38)29(27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-17,22,29H,18-21,23H2,1-2H3/p+1
InChIKeyATYHHZSJGDZHSM-UHFFFAOYSA-O
XLogP3.96
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.75
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpiperazin-4-ium-1-yl)-1-benzyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione?
The IUPAC name of 3-(4-benzhydrylpiperazin-4-ium-1-yl)-1-benzyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione (CID 3321090) is 3-(4-benzhydrylpiperazin-4-ium-1-yl)-1-benzyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-benzhydrylpiperazin-4-ium-1-yl)-1-benzyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-benzhydrylpiperazin-4-ium-1-yl)-1-benzyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione is Cc1cc(C)nc(SC2=C(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)C(=O)N(Cc3ccccc3)C2=O)n1.
What is the InChIKey of 3-(4-benzhydrylpiperazin-4-ium-1-yl)-1-benzyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione?
The InChIKey is ATYHHZSJGDZHSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H33N5O2S/c1-24-22-25(2)36-34(35-24)42-31-30(32(40)39(33(31)41)23-26-12-6-3-7-13-26)38-20-18-37(19-21-38)29(27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-17,22,29H,18-21,23H2,1-2H3/p+1.
What are the key properties of 3-(4-benzhydrylpiperazin-4-ium-1-yl)-1-benzyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione?
3-(4-benzhydrylpiperazin-4-ium-1-yl)-1-benzyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione has a molecular weight of 576.75 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzhydrylpiperazin-4-ium-1-yl)-1-benzyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylpyrrole-2,5-dione is sourced from PubChem (CID 3321090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).