4-hydroxy-2-(5-piperidin-1-ium-1-ylidenethiophen-2-ylidene)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopentane-1,3-dione

C23H27N2O3S2+ — CID 90938969

IUPAC4-hydroxy-2-(5-piperidin-1-ium-1-ylidenethiophen-2-ylidene)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopentane-1,3-dione
SMILESO=C1C(=C2C=CC(=[N+]3CCCCC3)S2)C(=O)C(c2ccc(N3CCCCC3)s2)C1O
InChIInChI=1S/C23H27N2O3S2/c26-21-19(15-7-9-17(29-15)24-11-3-1-4-12-24)22(27)23(28)20(21)16-8-10-18(30-16)25-13-5-2-6-14-25/h7-10,19,22,27H,1-6,11-14H2/q+1
InChIKeyHBFXLGLKDDBYLF-UHFFFAOYSA-N
MW443.61 g/mol
LogP3.49
Rot. Bonds2

About 4-hydroxy-2-(5-piperidin-1-ium-1-ylidenethiophen-2-ylidene)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopentane-1,3-dione

4-hydroxy-2-(5-piperidin-1-ium-1-ylidenethiophen-2-ylidene)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopentane-1,3-dione (PubChem CID 90938969) has the molecular formula C23H27N2O3S2+ and a molecular weight of 443.61 g/mol. Its IUPAC name is 4-hydroxy-2-(5-piperidin-1-ium-1-ylidenethiophen-2-ylidene)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name4-hydroxy-2-(5-piperidin-1-ium-1-ylidenethiophen-2-ylidene)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopentane-1,3-dione
PubChem CID90938969
Molecular FormulaC23H27N2O3S2+
Molecular Weight443.61 g/mol
Exact Mass443.15
IUPAC Name4-hydroxy-2-(5-piperidin-1-ium-1-ylidenethiophen-2-ylidene)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopentane-1,3-dione
SMILESO=C1C(=C2C=CC(=[N+]3CCCCC3)S2)C(=O)C(c2ccc(N3CCCCC3)s2)C1O
InChIInChI=1S/C23H27N2O3S2/c26-21-19(15-7-9-17(29-15)24-11-3-1-4-12-24)22(27)23(28)20(21)16-8-10-18(30-16)25-13-5-2-6-14-25/h7-10,19,22,27H,1-6,11-14H2/q+1
InChIKeyHBFXLGLKDDBYLF-UHFFFAOYSA-N
XLogP3.49
TPSA60.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(5-piperidin-1-ium-1-ylidenethiophen-2-ylidene)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopentane-1,3-dione?
The IUPAC name of 4-hydroxy-2-(5-piperidin-1-ium-1-ylidenethiophen-2-ylidene)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopentane-1,3-dione (CID 90938969) is 4-hydroxy-2-(5-piperidin-1-ium-1-ylidenethiophen-2-ylidene)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopentane-1,3-dione.
What is the SMILES notation for 4-hydroxy-2-(5-piperidin-1-ium-1-ylidenethiophen-2-ylidene)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopentane-1,3-dione?
The canonical SMILES for 4-hydroxy-2-(5-piperidin-1-ium-1-ylidenethiophen-2-ylidene)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopentane-1,3-dione is O=C1C(=C2C=CC(=[N+]3CCCCC3)S2)C(=O)C(c2ccc(N3CCCCC3)s2)C1O.
What is the InChIKey of 4-hydroxy-2-(5-piperidin-1-ium-1-ylidenethiophen-2-ylidene)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopentane-1,3-dione?
The InChIKey is HBFXLGLKDDBYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N2O3S2/c26-21-19(15-7-9-17(29-15)24-11-3-1-4-12-24)22(27)23(28)20(21)16-8-10-18(30-16)25-13-5-2-6-14-25/h7-10,19,22,27H,1-6,11-14H2/q+1.
What are the key properties of 4-hydroxy-2-(5-piperidin-1-ium-1-ylidenethiophen-2-ylidene)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopentane-1,3-dione?
4-hydroxy-2-(5-piperidin-1-ium-1-ylidenethiophen-2-ylidene)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopentane-1,3-dione has a molecular weight of 443.61 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(5-piperidin-1-ium-1-ylidenethiophen-2-ylidene)-5-(5-piperidin-1-ylthiophen-2-yl)cyclopentane-1,3-dione is sourced from PubChem (CID 90938969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).