2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate

C29H25N3O7 — CID 2762600

IUPAC2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)ON4C(=O)CCC4=O)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C29H25N3O7/c1-30(2)17-6-9-20-23(14-17)38-24-15-18(31(3)4)7-10-21(24)27(20)19-8-5-16(13-22(19)28(35)36)29(37)39-32-25(33)11-12-26(32)34/h5-10,13-15H,11-12H2,1-4H3
InChIKeyVWFRSNKRTNUMET-UHFFFAOYSA-N
MW527.53 g/mol
LogP1.89
Rot. Bonds5

About 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate

2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate (PubChem CID 2762600) has the molecular formula C29H25N3O7 and a molecular weight of 527.53 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate.

Molecular Properties

Compound Name2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate
PubChem CID2762600
Molecular FormulaC29H25N3O7
Molecular Weight527.53 g/mol
Exact Mass527.17
IUPAC Name2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)ON4C(=O)CCC4=O)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C29H25N3O7/c1-30(2)17-6-9-20-23(14-17)38-24-15-18(31(3)4)7-10-21(24)27(20)19-8-5-16(13-22(19)28(35)36)29(37)39-32-25(33)11-12-26(32)34/h5-10,13-15H,11-12H2,1-4H3
InChIKeyVWFRSNKRTNUMET-UHFFFAOYSA-N
XLogP1.89
TPSA123.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.53
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Rhodamine B
CID 6694
rhodamine WT
CID 37718
Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-
CID 6695
Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, acetate (1:1)
CID 65230
3,6-Bis(diethylamino)-9-(2-(ethoxycarbonyl)phenyl)xanthylium chloride
CID 61308
Tetramethylrhodamine isothiocyanate
CID 4123009
Rhodamine B Stearate
CID 61398
Tetramethylrhodamine-5-maleimide
CID 5289288
Octadecyl Rhodamine B Chloride
CID 65232
5-Carboxy-X-rhodamine N-succinimidyl ester
CID 2762608
Tetramethylrhodamine
CID 9952143
8-(Diethylamino)naphtho[1,2-c]chromene-1,4,5-trione
CID 137631699

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate?
The IUPAC name of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate (CID 2762600) is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate.
What is the SMILES notation for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate?
The canonical SMILES for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate is CN(C)c1ccc2c(-c3ccc(C(=O)ON4C(=O)CCC4=O)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate?
The InChIKey is VWFRSNKRTNUMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O7/c1-30(2)17-6-9-20-23(14-17)38-24-15-18(31(3)4)7-10-21(24)27(20)19-8-5-16(13-22(19)28(35)36)29(37)39-32-25(33)11-12-26(32)34/h5-10,13-15H,11-12H2,1-4H3.
What are the key properties of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate?
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate has a molecular weight of 527.53 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate is sourced from PubChem (CID 2762600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).