8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one

C24H28NO4+ — CID 6277023

IUPAC8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one
SMILESCc1cc(C)cc(Oc2coc3c(C[NH+]4CCCCCC4)c(O)ccc3c2=O)c1
InChIInChI=1S/C24H27NO4/c1-16-11-17(2)13-18(12-16)29-22-15-28-24-19(23(22)27)7-8-21(26)20(24)14-25-9-5-3-4-6-10-25/h7-8,11-13,15,26H,3-6,9-10,14H2,1-2H3/p+1
InChIKeyFTHHQKPPLNRMJA-UHFFFAOYSA-O
MW394.49 g/mol
LogP3.87
Rot. Bonds4

About 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one

8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one (PubChem CID 6277023) has the molecular formula C24H28NO4+ and a molecular weight of 394.49 g/mol. Its IUPAC name is 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one.

Molecular Properties

Compound Name8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one
PubChem CID6277023
Molecular FormulaC24H28NO4+
Molecular Weight394.49 g/mol
Exact Mass394.20
IUPAC Name8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one
SMILESCc1cc(C)cc(Oc2coc3c(C[NH+]4CCCCCC4)c(O)ccc3c2=O)c1
InChIInChI=1S/C24H27NO4/c1-16-11-17(2)13-18(12-16)29-22-15-28-24-19(23(22)27)7-8-21(26)20(24)14-25-9-5-3-4-6-10-25/h7-8,11-13,15,26H,3-6,9-10,14H2,1-2H3/p+1
InChIKeyFTHHQKPPLNRMJA-UHFFFAOYSA-O
XLogP3.87
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one?
The IUPAC name of 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one (CID 6277023) is 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one.
What is the SMILES notation for 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one?
The canonical SMILES for 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one is Cc1cc(C)cc(Oc2coc3c(C[NH+]4CCCCCC4)c(O)ccc3c2=O)c1.
What is the InChIKey of 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one?
The InChIKey is FTHHQKPPLNRMJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H27NO4/c1-16-11-17(2)13-18(12-16)29-22-15-28-24-19(23(22)27)7-8-21(26)20(24)14-25-9-5-3-4-6-10-25/h7-8,11-13,15,26H,3-6,9-10,14H2,1-2H3/p+1.
What are the key properties of 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one?
8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one has a molecular weight of 394.49 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one is sourced from PubChem (CID 6277023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).