6,8-bis[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-phenylchromene-5,7-diolate

C29H36N2O4 — CID 3683302

IUPAC6,8-bis[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-phenylchromene-5,7-diolate
SMILESCC1CC[NH+](Cc2c([O-])c(C[NH+]3CCC(C)CC3)c3oc(-c4ccccc4)cc(=O)c3c2[O-])CC1
InChIInChI=1S/C29H36N2O4/c1-19-8-12-30(13-9-19)17-22-27(33)23(18-31-14-10-20(2)11-15-31)29-26(28(22)34)24(32)16-25(35-29)21-6-4-3-5-7-21/h3-7,16,19-20,33-34H,8-15,17-18H2,1-2H3
InChIKeyMTUADUGMKAWCMU-UHFFFAOYSA-N
MW476.62 g/mol
LogP1.24
Rot. Bonds5

About 6,8-bis[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-phenylchromene-5,7-diolate

6,8-bis[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-phenylchromene-5,7-diolate (PubChem CID 3683302) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is 6,8-bis[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-phenylchromene-5,7-diolate.

Molecular Properties

Compound Name6,8-bis[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-phenylchromene-5,7-diolate
PubChem CID3683302
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Name6,8-bis[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-phenylchromene-5,7-diolate
SMILESCC1CC[NH+](Cc2c([O-])c(C[NH+]3CCC(C)CC3)c3oc(-c4ccccc4)cc(=O)c3c2[O-])CC1
InChIInChI=1S/C29H36N2O4/c1-19-8-12-30(13-9-19)17-22-27(33)23(18-31-14-10-20(2)11-15-31)29-26(28(22)34)24(32)16-25(35-29)21-6-4-3-5-7-21/h3-7,16,19-20,33-34H,8-15,17-18H2,1-2H3
InChIKeyMTUADUGMKAWCMU-UHFFFAOYSA-N
XLogP1.24
TPSA85.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,8-bis[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-phenylchromene-5,7-diolate?
The IUPAC name of 6,8-bis[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-phenylchromene-5,7-diolate (CID 3683302) is 6,8-bis[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-phenylchromene-5,7-diolate.
What is the SMILES notation for 6,8-bis[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-phenylchromene-5,7-diolate?
The canonical SMILES for 6,8-bis[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-phenylchromene-5,7-diolate is CC1CC[NH+](Cc2c([O-])c(C[NH+]3CCC(C)CC3)c3oc(-c4ccccc4)cc(=O)c3c2[O-])CC1.
What is the InChIKey of 6,8-bis[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-phenylchromene-5,7-diolate?
The InChIKey is MTUADUGMKAWCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-19-8-12-30(13-9-19)17-22-27(33)23(18-31-14-10-20(2)11-15-31)29-26(28(22)34)24(32)16-25(35-29)21-6-4-3-5-7-21/h3-7,16,19-20,33-34H,8-15,17-18H2,1-2H3.
What are the key properties of 6,8-bis[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-phenylchromene-5,7-diolate?
6,8-bis[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-phenylchromene-5,7-diolate has a molecular weight of 476.62 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-phenylchromene-5,7-diolate is sourced from PubChem (CID 3683302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).