[3-[3-(4-fluorophenyl)-4,5-dimethoxyphenyl]-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol iodide

C26H25FINO4 — CID 161293828

IUPAC[3-[3-(4-fluorophenyl)-4,5-dimethoxyphenyl]-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol iodide
SMILESCOc1cc(-c2cc3cc(CO)c(CO)cc3[n+](C)c2)cc(-c2ccc(F)cc2)c1OC.[I-]
InChIInChI=1S/C26H25FNO4.HI/c1-28-13-19(8-18-9-20(14-29)21(15-30)11-24(18)28)17-10-23(16-4-6-22(27)7-5-16)26(32-3)25(12-17)31-2;/h4-13,29-30H,14-15H2,1-3H3;1H/q+1;/p-1
InChIKeyCRMZMYAYSZOMPD-UHFFFAOYSA-M
MW561.39 g/mol
LogP1.14
Rot. Bonds6

About [3-[3-(4-fluorophenyl)-4,5-dimethoxyphenyl]-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol iodide

[3-[3-(4-fluorophenyl)-4,5-dimethoxyphenyl]-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol iodide (PubChem CID 161293828) has the molecular formula C26H25FINO4 and a molecular weight of 561.39 g/mol. Its IUPAC name is [3-[3-(4-fluorophenyl)-4,5-dimethoxyphenyl]-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol iodide.

Molecular Properties

Compound Name[3-[3-(4-fluorophenyl)-4,5-dimethoxyphenyl]-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol iodide
PubChem CID161293828
Molecular FormulaC26H25FINO4
Molecular Weight561.39 g/mol
Exact Mass561.08
IUPAC Name[3-[3-(4-fluorophenyl)-4,5-dimethoxyphenyl]-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol iodide
SMILESCOc1cc(-c2cc3cc(CO)c(CO)cc3[n+](C)c2)cc(-c2ccc(F)cc2)c1OC.[I-]
InChIInChI=1S/C26H25FNO4.HI/c1-28-13-19(8-18-9-20(14-29)21(15-30)11-24(18)28)17-10-23(16-4-6-22(27)7-5-16)26(32-3)25(12-17)31-2;/h4-13,29-30H,14-15H2,1-3H3;1H/q+1;/p-1
InChIKeyCRMZMYAYSZOMPD-UHFFFAOYSA-M
XLogP1.14
TPSA62.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.39
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-fluorophenyl)-4,5-dimethoxyphenyl]quinoline
CID 67997706
5-(4-fluorophenyl)-1,2,3-trimethoxybenzene
CID 45156545
1,2-bis(4-fluorophenyl)-4,5-dimethoxybenzene
CID 118497324
5-(4-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)pyridin-2-amine
CID 126673167
acetyl chloride;2,3-dimethoxybicyclo[3.1.0]hexa-1,3,5-triene
CID 87951473
4-[5-[3,5-bis(4-carboxyphenyl)-4-methoxyphenyl]-3-(4-carboxyphenyl)-2-methoxyphenyl]benzoic acid
CID 132537880
8-(4-fluorophenyl)-2,4-dimethoxyquinoline
CID 70166715
[2-(4-fluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]methanol
CID 170505269
(7-fluoro-2,3-dimethoxynaphthalen-1-yl) 2-hydroxyacetate
CID 70443963
4-[4-(3,4,5-trimethoxyphenyl)phenyl]benzoic acid
CID 11439916
[2-[6-(hydroxymethyl)-2,3,4-trimethoxyphenyl]phenyl]methanol
CID 44578876
(5-fluoro-2-methoxy-3-methylphenyl)methanol
CID 84653739

Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-fluorophenyl)-4,5-dimethoxyphenyl]-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol iodide?
The IUPAC name of [3-[3-(4-fluorophenyl)-4,5-dimethoxyphenyl]-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol iodide (CID 161293828) is [3-[3-(4-fluorophenyl)-4,5-dimethoxyphenyl]-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol iodide.
What is the SMILES notation for [3-[3-(4-fluorophenyl)-4,5-dimethoxyphenyl]-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol iodide?
The canonical SMILES for [3-[3-(4-fluorophenyl)-4,5-dimethoxyphenyl]-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol iodide is COc1cc(-c2cc3cc(CO)c(CO)cc3[n+](C)c2)cc(-c2ccc(F)cc2)c1OC.[I-].
What is the InChIKey of [3-[3-(4-fluorophenyl)-4,5-dimethoxyphenyl]-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol iodide?
The InChIKey is CRMZMYAYSZOMPD-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25FNO4.HI/c1-28-13-19(8-18-9-20(14-29)21(15-30)11-24(18)28)17-10-23(16-4-6-22(27)7-5-16)26(32-3)25(12-17)31-2;/h4-13,29-30H,14-15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of [3-[3-(4-fluorophenyl)-4,5-dimethoxyphenyl]-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol iodide?
[3-[3-(4-fluorophenyl)-4,5-dimethoxyphenyl]-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol iodide has a molecular weight of 561.39 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-fluorophenyl)-4,5-dimethoxyphenyl]-7-(hydroxymethyl)-1-methylquinolin-1-ium-6-yl]methanol iodide is sourced from PubChem (CID 161293828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).