2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]cyclohexa-2,4-diene-1-carboxylate

C24H24N2O3 — CID 164766006

IUPAC2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]cyclohexa-2,4-diene-1-carboxylate
SMILESCN(C)c1ccc2c(C3=CC=CCC3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C24H24N2O3/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28/h5-7,9-14,18H,8H2,1-4H3
InChIKeyXXVZELAXNYUWGS-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.34
Rot. Bonds3

About 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]cyclohexa-2,4-diene-1-carboxylate

2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]cyclohexa-2,4-diene-1-carboxylate (PubChem CID 164766006) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]cyclohexa-2,4-diene-1-carboxylate
PubChem CID164766006
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]cyclohexa-2,4-diene-1-carboxylate
SMILESCN(C)c1ccc2c(C3=CC=CCC3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C24H24N2O3/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28/h5-7,9-14,18H,8H2,1-4H3
InChIKeyXXVZELAXNYUWGS-UHFFFAOYSA-N
XLogP2.34
TPSA59.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.34
H-Bond Donors ≤ 50
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

CID 175727431
CID 175727431
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 5009757
5-chlorosulfonyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 177399590
CID 59839451
CID 59839451
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(ethylcarbamoyl)benzoate
CID 177387612
[9-(3-carboxybenzene-6-id-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;cobalt
CID 145288134
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-isothiocyanatobenzoate;hydrochloride
CID 138401270
[6-(dimethylamino)-9-methylxanthen-3-ylidene]-dimethylazanium
CID 123156518
[9-[4-(tert-butylcarbamoyl)-2-sulfophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 59695517
[6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 59821373
[9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 100948894
[6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 22946669

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]cyclohexa-2,4-diene-1-carboxylate (CID 164766006) is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]cyclohexa-2,4-diene-1-carboxylate is CN(C)c1ccc2c(C3=CC=CCC3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is XXVZELAXNYUWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28/h5-7,9-14,18H,8H2,1-4H3.
What are the key properties of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]cyclohexa-2,4-diene-1-carboxylate?
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 388.47 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 164766006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).