[9-[2-(acetyloxymethoxycarbonyl)-3-amino-4-nitrophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C27H27N4O7+ — CID 86593713

IUPAC[9-[2-(acetyloxymethoxycarbonyl)-3-amino-4-nitrophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCC(=O)OCOC(=O)c1c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)ccc([N+](=O)[O-])c1N
InChIInChI=1S/C27H26N4O7/c1-15(32)36-14-37-27(33)25-20(10-11-21(26(25)28)31(34)35)24-18-8-6-16(29(2)3)12-22(18)38-23-13-17(30(4)5)7-9-19(23)24/h6-13H,14H2,1-5H3,(H-,28,33)/p+1
InChIKeyGMCKMHGBZHSHOW-UHFFFAOYSA-O
MW519.53 g/mol
LogP3.47
Rot. Bonds6

About [9-[2-(acetyloxymethoxycarbonyl)-3-amino-4-nitrophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[2-(acetyloxymethoxycarbonyl)-3-amino-4-nitrophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 86593713) has the molecular formula C27H27N4O7+ and a molecular weight of 519.53 g/mol. Its IUPAC name is [9-[2-(acetyloxymethoxycarbonyl)-3-amino-4-nitrophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[2-(acetyloxymethoxycarbonyl)-3-amino-4-nitrophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID86593713
Molecular FormulaC27H27N4O7+
Molecular Weight519.53 g/mol
Exact Mass519.19
IUPAC Name[9-[2-(acetyloxymethoxycarbonyl)-3-amino-4-nitrophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCC(=O)OCOC(=O)c1c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)ccc([N+](=O)[O-])c1N
InChIInChI=1S/C27H26N4O7/c1-15(32)36-14-37-27(33)25-20(10-11-21(26(25)28)31(34)35)24-18-8-6-16(29(2)3)12-22(18)38-23-13-17(30(4)5)7-9-19(23)24/h6-13H,14H2,1-5H3,(H-,28,33)/p+1
InChIKeyGMCKMHGBZHSHOW-UHFFFAOYSA-O
XLogP3.47
TPSA141.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[9-[3-(acetyloxymethoxycarbonyl)-4-oxoquinolizin-1-yl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate
CID 171038163
CID 175727431
CID 175727431
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 5009757
CID 59839451
CID 59839451
[6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 22946669
[9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 100948894
[6-(dimethylamino)-9-(2-methylperoxycarbonyl-5-propanoylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 177369329
5-chlorosulfonyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 177399590
[9-(4-carboxy-1-methylbenzotriazol-5-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 10388578
[6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 59821373
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(ethylcarbamoyl)benzoate
CID 177387612
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597

Frequently Asked Questions

What is the IUPAC name of [9-[2-(acetyloxymethoxycarbonyl)-3-amino-4-nitrophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[2-(acetyloxymethoxycarbonyl)-3-amino-4-nitrophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 86593713) is [9-[2-(acetyloxymethoxycarbonyl)-3-amino-4-nitrophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[2-(acetyloxymethoxycarbonyl)-3-amino-4-nitrophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[2-(acetyloxymethoxycarbonyl)-3-amino-4-nitrophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CC(=O)OCOC(=O)c1c(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)ccc([N+](=O)[O-])c1N.
What is the InChIKey of [9-[2-(acetyloxymethoxycarbonyl)-3-amino-4-nitrophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is GMCKMHGBZHSHOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H26N4O7/c1-15(32)36-14-37-27(33)25-20(10-11-21(26(25)28)31(34)35)24-18-8-6-16(29(2)3)12-22(18)38-23-13-17(30(4)5)7-9-19(23)24/h6-13H,14H2,1-5H3,(H-,28,33)/p+1.
What are the key properties of [9-[2-(acetyloxymethoxycarbonyl)-3-amino-4-nitrophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[2-(acetyloxymethoxycarbonyl)-3-amino-4-nitrophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 519.53 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-(acetyloxymethoxycarbonyl)-3-amino-4-nitrophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 86593713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).