3-(4-methoxyphenyl)-6,8-bis[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromene-5,7-diolate

C30H38N2O5 — CID 44665779

IUPAC3-(4-methoxyphenyl)-6,8-bis[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromene-5,7-diolate
SMILESCOc1ccc(-c2coc3c(C[NH+]4CCCC(C)C4)c([O-])c(C[NH+]4CCCC(C)C4)c([O-])c3c2=O)cc1
InChIInChI=1S/C30H38N2O5/c1-19-6-4-12-31(14-19)16-23-27(33)24(17-32-13-5-7-20(2)15-32)30-26(28(23)34)29(35)25(18-37-30)21-8-10-22(36-3)11-9-21/h8-11,18-20,33-34H,4-7,12-17H2,1-3H3
InChIKeyIYQRVYVIOCGQIP-UHFFFAOYSA-N
MW506.64 g/mol
LogP1.25
Rot. Bonds6

About 3-(4-methoxyphenyl)-6,8-bis[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromene-5,7-diolate

3-(4-methoxyphenyl)-6,8-bis[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromene-5,7-diolate (PubChem CID 44665779) has the molecular formula C30H38N2O5 and a molecular weight of 506.64 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6,8-bis[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromene-5,7-diolate.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-6,8-bis[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromene-5,7-diolate
PubChem CID44665779
Molecular FormulaC30H38N2O5
Molecular Weight506.64 g/mol
Exact Mass506.28
IUPAC Name3-(4-methoxyphenyl)-6,8-bis[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromene-5,7-diolate
SMILESCOc1ccc(-c2coc3c(C[NH+]4CCCC(C)C4)c([O-])c(C[NH+]4CCCC(C)C4)c([O-])c3c2=O)cc1
InChIInChI=1S/C30H38N2O5/c1-19-6-4-12-31(14-19)16-23-27(33)24(17-32-13-5-7-20(2)15-32)30-26(28(23)34)29(35)25(18-37-30)21-8-10-22(36-3)11-9-21/h8-11,18-20,33-34H,4-7,12-17H2,1-3H3
InChIKeyIYQRVYVIOCGQIP-UHFFFAOYSA-N
XLogP1.25
TPSA94.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-6,8-bis[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromene-5,7-diolate?
The IUPAC name of 3-(4-methoxyphenyl)-6,8-bis[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromene-5,7-diolate (CID 44665779) is 3-(4-methoxyphenyl)-6,8-bis[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromene-5,7-diolate.
What is the SMILES notation for 3-(4-methoxyphenyl)-6,8-bis[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromene-5,7-diolate?
The canonical SMILES for 3-(4-methoxyphenyl)-6,8-bis[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromene-5,7-diolate is COc1ccc(-c2coc3c(C[NH+]4CCCC(C)C4)c([O-])c(C[NH+]4CCCC(C)C4)c([O-])c3c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-6,8-bis[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromene-5,7-diolate?
The InChIKey is IYQRVYVIOCGQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O5/c1-19-6-4-12-31(14-19)16-23-27(33)24(17-32-13-5-7-20(2)15-32)30-26(28(23)34)29(35)25(18-37-30)21-8-10-22(36-3)11-9-21/h8-11,18-20,33-34H,4-7,12-17H2,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-6,8-bis[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromene-5,7-diolate?
3-(4-methoxyphenyl)-6,8-bis[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromene-5,7-diolate has a molecular weight of 506.64 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-6,8-bis[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromene-5,7-diolate is sourced from PubChem (CID 44665779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).