2-piperidin-1-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride

C24H26ClNO4 — CID 19483

IUPAC2-piperidin-1-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride
SMILESCc1c(-c2ccccc2)oc2c(C(=O)OCCC3CC[NH2+]CC3)cccc2c1=O.[Cl-]
InChIInChI=1S/C24H25NO4.ClH/c1-16-21(26)19-8-5-9-20(23(19)29-22(16)18-6-3-2-4-7-18)24(27)28-15-12-17-10-13-25-14-11-17;/h2-9,17,25H,10-15H2,1H3;1H
InChIKeyQSUPSIPNJWAMQP-UHFFFAOYSA-N
MW427.93 g/mol
LogP0.29
Rot. Bonds5

About 2-piperidin-1-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride

2-piperidin-1-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride (PubChem CID 19483) has the molecular formula C24H26ClNO4 and a molecular weight of 427.93 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride
PubChem CID19483
Molecular FormulaC24H26ClNO4
Molecular Weight427.93 g/mol
Exact Mass427.16
IUPAC Name2-piperidin-1-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride
SMILESCc1c(-c2ccccc2)oc2c(C(=O)OCCC3CC[NH2+]CC3)cccc2c1=O.[Cl-]
InChIInChI=1S/C24H25NO4.ClH/c1-16-21(26)19-8-5-9-20(23(19)29-22(16)18-6-3-2-4-7-18)24(27)28-15-12-17-10-13-25-14-11-17;/h2-9,17,25H,10-15H2,1H3;1H
InChIKeyQSUPSIPNJWAMQP-UHFFFAOYSA-N
XLogP0.29
TPSA73.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride?
The IUPAC name of 2-piperidin-1-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride (CID 19483) is 2-piperidin-1-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride.
What is the SMILES notation for 2-piperidin-1-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride?
The canonical SMILES for 2-piperidin-1-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride is Cc1c(-c2ccccc2)oc2c(C(=O)OCCC3CC[NH2+]CC3)cccc2c1=O.[Cl-].
What is the InChIKey of 2-piperidin-1-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride?
The InChIKey is QSUPSIPNJWAMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4.ClH/c1-16-21(26)19-8-5-9-20(23(19)29-22(16)18-6-3-2-4-7-18)24(27)28-15-12-17-10-13-25-14-11-17;/h2-9,17,25H,10-15H2,1H3;1H.
What are the key properties of 2-piperidin-1-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride?
2-piperidin-1-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride has a molecular weight of 427.93 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride is sourced from PubChem (CID 19483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).