2-(3-methoxy-6-pyrrolidin-1-ium-1-ylidenexanthen-9-yl)benzoic acid

C25H22NO4+ — CID 132537744

IUPAC2-(3-methoxy-6-pyrrolidin-1-ium-1-ylidenexanthen-9-yl)benzoic acid
SMILESCOc1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+]4CCCC4)cc-3oc2c1
InChIInChI=1S/C25H21NO4/c1-29-17-9-11-21-23(15-17)30-22-14-16(26-12-4-5-13-26)8-10-20(22)24(21)18-6-2-3-7-19(18)25(27)28/h2-3,6-11,14-15H,4-5,12-13H2,1H3/p+1
InChIKeyJZWIKNSMMSABHX-UHFFFAOYSA-O
MW400.45 g/mol
LogP4.48
Rot. Bonds3

About 2-(3-methoxy-6-pyrrolidin-1-ium-1-ylidenexanthen-9-yl)benzoic acid

2-(3-methoxy-6-pyrrolidin-1-ium-1-ylidenexanthen-9-yl)benzoic acid (PubChem CID 132537744) has the molecular formula C25H22NO4+ and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-(3-methoxy-6-pyrrolidin-1-ium-1-ylidenexanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name2-(3-methoxy-6-pyrrolidin-1-ium-1-ylidenexanthen-9-yl)benzoic acid
PubChem CID132537744
Molecular FormulaC25H22NO4+
Molecular Weight400.45 g/mol
Exact Mass400.15
IUPAC Name2-(3-methoxy-6-pyrrolidin-1-ium-1-ylidenexanthen-9-yl)benzoic acid
SMILESCOc1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+]4CCCC4)cc-3oc2c1
InChIInChI=1S/C25H21NO4/c1-29-17-9-11-21-23(15-17)30-22-14-16(26-12-4-5-13-26)8-10-20(22)24(21)18-6-2-3-7-19(18)25(27)28/h2-3,6-11,14-15H,4-5,12-13H2,1H3/p+1
InChIKeyJZWIKNSMMSABHX-UHFFFAOYSA-O
XLogP4.48
TPSA62.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]benzoic acid;carbon dioxide
CID 159243525
1-[2-[3-(aziridin-1-ium-1-ylidene)-6-(diethylamino)xanthen-9-yl]phenyl]ethanone
CID 145053886
2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid
CID 11640420
2-[[2-[3-(diethylamino)-6-piperidin-1-ium-1-ylidenexanthen-9-yl]benzoyl]-methylamino]ethyl 2-methylprop-2-enoate
CID 135141637
2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid
CID 135251123
2-[3-(3-methoxyazetidin-1-ium-1-ylidene)-6-(3-methoxyazetidin-1-yl)xanthen-9-yl]benzoate
CID 140772600
2-(3-piperidin-1-ium-1-ylidene-6-piperidin-1-ylxanthen-9-yl)benzenesulfonate
CID 140761020
methyl 3-(3-methoxy-6-oxoxanthen-9-yl)-9,10-diphenylanthracene-2-carboxylate
CID 101145984
2-[3-(azetidin-1-yl)-6-[3-[[4-[ethyl-(2-methoxy-2-oxoethyl)amino]-3-methoxyphenyl]carbamoyl]azetidin-1-ium-1-ylidene]xanthen-9-yl]benzoic acid
CID 166026334
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
2-[3-oxo-6-(12-sulfanyldodecanoyloxy)xanthen-9-yl]benzoic acid
CID 153297188

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-6-pyrrolidin-1-ium-1-ylidenexanthen-9-yl)benzoic acid?
The IUPAC name of 2-(3-methoxy-6-pyrrolidin-1-ium-1-ylidenexanthen-9-yl)benzoic acid (CID 132537744) is 2-(3-methoxy-6-pyrrolidin-1-ium-1-ylidenexanthen-9-yl)benzoic acid.
What is the SMILES notation for 2-(3-methoxy-6-pyrrolidin-1-ium-1-ylidenexanthen-9-yl)benzoic acid?
The canonical SMILES for 2-(3-methoxy-6-pyrrolidin-1-ium-1-ylidenexanthen-9-yl)benzoic acid is COc1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+]4CCCC4)cc-3oc2c1.
What is the InChIKey of 2-(3-methoxy-6-pyrrolidin-1-ium-1-ylidenexanthen-9-yl)benzoic acid?
The InChIKey is JZWIKNSMMSABHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H21NO4/c1-29-17-9-11-21-23(15-17)30-22-14-16(26-12-4-5-13-26)8-10-20(22)24(21)18-6-2-3-7-19(18)25(27)28/h2-3,6-11,14-15H,4-5,12-13H2,1H3/p+1.
What are the key properties of 2-(3-methoxy-6-pyrrolidin-1-ium-1-ylidenexanthen-9-yl)benzoic acid?
2-(3-methoxy-6-pyrrolidin-1-ium-1-ylidenexanthen-9-yl)benzoic acid has a molecular weight of 400.45 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-6-pyrrolidin-1-ium-1-ylidenexanthen-9-yl)benzoic acid is sourced from PubChem (CID 132537744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).