[9-[2-carboxy-5-(2-carboxypyrrolidine-1-carbonyl)phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium

C29H27N2O6+ — CID 58341971

IUPAC[9-[2-carboxy-5-(2-carboxypyrrolidine-1-carbonyl)phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium
SMILESCc1ccc2c(-c3cc(C(=O)N4CCCC4C(=O)O)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C29H26N2O6/c1-16-6-9-20-24(13-16)37-25-15-18(30(2)3)8-11-21(25)26(20)22-14-17(7-10-19(22)28(33)34)27(32)31-12-4-5-23(31)29(35)36/h6-11,13-15,23H,4-5,12H2,1-3H3,(H-,33,34,35,36)/p+1
InChIKeyDLMUAXPKNXAIFU-UHFFFAOYSA-O
MW499.54 g/mol
LogP3.93
Rot. Bonds4

About [9-[2-carboxy-5-(2-carboxypyrrolidine-1-carbonyl)phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium

[9-[2-carboxy-5-(2-carboxypyrrolidine-1-carbonyl)phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium (PubChem CID 58341971) has the molecular formula C29H27N2O6+ and a molecular weight of 499.54 g/mol. Its IUPAC name is [9-[2-carboxy-5-(2-carboxypyrrolidine-1-carbonyl)phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[2-carboxy-5-(2-carboxypyrrolidine-1-carbonyl)phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium
PubChem CID58341971
Molecular FormulaC29H27N2O6+
Molecular Weight499.54 g/mol
Exact Mass499.19
IUPAC Name[9-[2-carboxy-5-(2-carboxypyrrolidine-1-carbonyl)phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium
SMILESCc1ccc2c(-c3cc(C(=O)N4CCCC4C(=O)O)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C29H26N2O6/c1-16-6-9-20-24(13-16)37-25-15-18(30(2)3)8-11-21(25)26(20)22-14-17(7-10-19(22)28(33)34)27(32)31-12-4-5-23(31)29(35)36/h6-11,13-15,23H,4-5,12H2,1-3H3,(H-,33,34,35,36)/p+1
InChIKeyDLMUAXPKNXAIFU-UHFFFAOYSA-O
XLogP3.93
TPSA111.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoate
CID 11685948
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
(2S)-1-(2-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 110834780
1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 16775996
1-(3-amino-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 61159154
1-(3-iodo-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 119357048
[9-[2-carboxy-5-[4-[7-(diethylamino)-2-oxochromene-3-carbonyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 102112388
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
[9-[2-carboxy-5-[2-(2-hexoxyethoxy)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 154700563
[9-[5-[2-[2-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 138542483

Frequently Asked Questions

What is the IUPAC name of [9-[2-carboxy-5-(2-carboxypyrrolidine-1-carbonyl)phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[2-carboxy-5-(2-carboxypyrrolidine-1-carbonyl)phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium (CID 58341971) is [9-[2-carboxy-5-(2-carboxypyrrolidine-1-carbonyl)phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[2-carboxy-5-(2-carboxypyrrolidine-1-carbonyl)phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[2-carboxy-5-(2-carboxypyrrolidine-1-carbonyl)phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium is Cc1ccc2c(-c3cc(C(=O)N4CCCC4C(=O)O)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [9-[2-carboxy-5-(2-carboxypyrrolidine-1-carbonyl)phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium?
The InChIKey is DLMUAXPKNXAIFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H26N2O6/c1-16-6-9-20-24(13-16)37-25-15-18(30(2)3)8-11-21(25)26(20)22-14-17(7-10-19(22)28(33)34)27(32)31-12-4-5-23(31)29(35)36/h6-11,13-15,23H,4-5,12H2,1-3H3,(H-,33,34,35,36)/p+1.
What are the key properties of [9-[2-carboxy-5-(2-carboxypyrrolidine-1-carbonyl)phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium?
[9-[2-carboxy-5-(2-carboxypyrrolidine-1-carbonyl)phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium has a molecular weight of 499.54 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-carboxy-5-(2-carboxypyrrolidine-1-carbonyl)phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 58341971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).