3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxypropyl-trimethylazanium chloride

C21H24ClNO6 — CID 10645870

IUPAC3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxypropyl-trimethylazanium chloride
SMILESC[N+](C)(C)CCCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)ccc2c1=O.[Cl-]
InChIInChI=1S/C21H23NO6.ClH/c1-22(2,3)9-4-10-27-21-19(26)15-7-6-14(23)12-18(15)28-20(21)13-5-8-16(24)17(25)11-13;/h5-8,11-12H,4,9-10H2,1-3H3,(H2-,23,24,25,26);1H
InChIKeyXXKOQQYLYQVNLZ-UHFFFAOYSA-N
MW421.88 g/mol
LogP0.06
Rot. Bonds6

About 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxypropyl-trimethylazanium chloride

3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxypropyl-trimethylazanium chloride (PubChem CID 10645870) has the molecular formula C21H24ClNO6 and a molecular weight of 421.88 g/mol. Its IUPAC name is 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxypropyl-trimethylazanium chloride.

Molecular Properties

Compound Name3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxypropyl-trimethylazanium chloride
PubChem CID10645870
Molecular FormulaC21H24ClNO6
Molecular Weight421.88 g/mol
Exact Mass421.13
IUPAC Name3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxypropyl-trimethylazanium chloride
SMILESC[N+](C)(C)CCCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)ccc2c1=O.[Cl-]
InChIInChI=1S/C21H23NO6.ClH/c1-22(2,3)9-4-10-27-21-19(26)15-7-6-14(23)12-18(15)28-20(21)13-5-8-16(24)17(25)11-13;/h5-8,11-12H,4,9-10H2,1-3H3,(H2-,23,24,25,26);1H
InChIKeyXXKOQQYLYQVNLZ-UHFFFAOYSA-N
XLogP0.06
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-butoxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 118711941
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-propoxychromen-4-one
CID 91669171
2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 74977969
2-(3,4-dihydroxyphenyl)-7-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
CID 10295490
[2-(3,4-dihydroxyphenyl)-3-(2,2-dimethylpropanoyloxymethoxy)-5-hydroxy-4-oxochromen-7-yl]oxymethyl 2,2-dimethylpropanoate
CID 56955877
2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyacetic acid
CID 44592336
2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(4-hydroxypiperidin-2-yl)oxychromen-4-one
CID 166451787
2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis(phenylmethoxy)chromen-4-one
CID 11443055
4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-N-[(1S,2R)-2-[4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxybutanoylamino]cyclohexyl]butanamide
CID 137399188
N-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxyethoxy]ethyl]docosanamide
CID 137399154
2-(3,4-dihydroxyphenyl)-3-hydroxy-7-nitrosochromen-4-one
CID 137100206
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxolan-2-ylmethoxy)-7-hydroxychromen-4-one
CID 23630382

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxypropyl-trimethylazanium chloride?
The IUPAC name of 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxypropyl-trimethylazanium chloride (CID 10645870) is 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxypropyl-trimethylazanium chloride.
What is the SMILES notation for 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxypropyl-trimethylazanium chloride?
The canonical SMILES for 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxypropyl-trimethylazanium chloride is C[N+](C)(C)CCCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)ccc2c1=O.[Cl-].
What is the InChIKey of 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxypropyl-trimethylazanium chloride?
The InChIKey is XXKOQQYLYQVNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6.ClH/c1-22(2,3)9-4-10-27-21-19(26)15-7-6-14(23)12-18(15)28-20(21)13-5-8-16(24)17(25)11-13;/h5-8,11-12H,4,9-10H2,1-3H3,(H2-,23,24,25,26);1H.
What are the key properties of 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxypropyl-trimethylazanium chloride?
3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxypropyl-trimethylazanium chloride has a molecular weight of 421.88 g/mol, XLogP of 0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-4-oxochromen-3-yl]oxypropyl-trimethylazanium chloride is sourced from PubChem (CID 10645870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).