[6-(dimethylamino)-9-(2-methylperoxycarbonyl-5-propanoylphenyl)xanthen-3-ylidene]-dimethylazanium

C28H29N2O5+ — CID 177369329

IUPAC[6-(dimethylamino)-9-(2-methylperoxycarbonyl-5-propanoylphenyl)xanthen-3-ylidene]-dimethylazanium
SMILESCCC(=O)c1ccc(C(=O)OOC)c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c1
InChIInChI=1S/C28H29N2O5/c1-7-24(31)17-8-11-20(28(32)35-33-6)23(14-17)27-21-12-9-18(29(2)3)15-25(21)34-26-16-19(30(4)5)10-13-22(26)27/h8-16H,7H2,1-6H3/q+1
InChIKeyREOSOVPBKUWYMZ-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.61
Rot. Bonds6

About [6-(dimethylamino)-9-(2-methylperoxycarbonyl-5-propanoylphenyl)xanthen-3-ylidene]-dimethylazanium

[6-(dimethylamino)-9-(2-methylperoxycarbonyl-5-propanoylphenyl)xanthen-3-ylidene]-dimethylazanium (PubChem CID 177369329) has the molecular formula C28H29N2O5+ and a molecular weight of 473.55 g/mol. Its IUPAC name is [6-(dimethylamino)-9-(2-methylperoxycarbonyl-5-propanoylphenyl)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[6-(dimethylamino)-9-(2-methylperoxycarbonyl-5-propanoylphenyl)xanthen-3-ylidene]-dimethylazanium
PubChem CID177369329
Molecular FormulaC28H29N2O5+
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Name[6-(dimethylamino)-9-(2-methylperoxycarbonyl-5-propanoylphenyl)xanthen-3-ylidene]-dimethylazanium
SMILESCCC(=O)c1ccc(C(=O)OOC)c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c1
InChIInChI=1S/C28H29N2O5/c1-7-24(31)17-8-11-20(28(32)35-33-6)23(14-17)27-21-12-9-18(29(2)3)15-25(21)34-26-16-19(30(4)5)10-13-22(26)27/h8-16H,7H2,1-6H3/q+1
InChIKeyREOSOVPBKUWYMZ-UHFFFAOYSA-N
XLogP4.61
TPSA71.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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

[9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 100948894
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 5009757
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(ethylcarbamoyl)benzoate
CID 177387612
[9-[2-carboxy-5-[2-(2-hexoxyethoxy)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 154700563
CID 175727431
CID 175727431
[6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 22946669
[9-[2-carboxy-5-[2-(4-phosphonooxyphenyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11456376
[9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 163933384
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylcarbamoyl]benzoate;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylcarbamoyl]benzoate
CID 131952957
5-chlorosulfonyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 177399590
[6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 59821373

Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-9-(2-methylperoxycarbonyl-5-propanoylphenyl)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [6-(dimethylamino)-9-(2-methylperoxycarbonyl-5-propanoylphenyl)xanthen-3-ylidene]-dimethylazanium (CID 177369329) is [6-(dimethylamino)-9-(2-methylperoxycarbonyl-5-propanoylphenyl)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [6-(dimethylamino)-9-(2-methylperoxycarbonyl-5-propanoylphenyl)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [6-(dimethylamino)-9-(2-methylperoxycarbonyl-5-propanoylphenyl)xanthen-3-ylidene]-dimethylazanium is CCC(=O)c1ccc(C(=O)OOC)c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c1.
What is the InChIKey of [6-(dimethylamino)-9-(2-methylperoxycarbonyl-5-propanoylphenyl)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is REOSOVPBKUWYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N2O5/c1-7-24(31)17-8-11-20(28(32)35-33-6)23(14-17)27-21-12-9-18(29(2)3)15-25(21)34-26-16-19(30(4)5)10-13-22(26)27/h8-16H,7H2,1-6H3/q+1.
What are the key properties of [6-(dimethylamino)-9-(2-methylperoxycarbonyl-5-propanoylphenyl)xanthen-3-ylidene]-dimethylazanium?
[6-(dimethylamino)-9-(2-methylperoxycarbonyl-5-propanoylphenyl)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 473.55 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-9-(2-methylperoxycarbonyl-5-propanoylphenyl)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 177369329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).