[7-anilino-9-(2-carboxyphenyl)-6-methylxanthen-3-ylidene]-diethylazanium

C31H29N2O3+ — CID 162019975

IUPAC[7-anilino-9-(2-carboxyphenyl)-6-methylxanthen-3-ylidene]-diethylazanium
SMILESCC[N+](CC)=c1ccc2c(-c3ccccc3C(=O)O)c3cc(Nc4ccccc4)c(C)cc3oc-2c1
InChIInChI=1S/C31H28N2O3/c1-4-33(5-2)22-15-16-25-29(18-22)36-28-17-20(3)27(32-21-11-7-6-8-12-21)19-26(28)30(25)23-13-9-10-14-24(23)31(34)35/h6-19,32H,4-5H2,1-3H3/p+1
InChIKeyXIJQYIBXTRVJFL-UHFFFAOYSA-O
MW477.58 g/mol
LogP6.77
Rot. Bonds6

About [7-anilino-9-(2-carboxyphenyl)-6-methylxanthen-3-ylidene]-diethylazanium

[7-anilino-9-(2-carboxyphenyl)-6-methylxanthen-3-ylidene]-diethylazanium (PubChem CID 162019975) has the molecular formula C31H29N2O3+ and a molecular weight of 477.58 g/mol. Its IUPAC name is [7-anilino-9-(2-carboxyphenyl)-6-methylxanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[7-anilino-9-(2-carboxyphenyl)-6-methylxanthen-3-ylidene]-diethylazanium
PubChem CID162019975
Molecular FormulaC31H29N2O3+
Molecular Weight477.58 g/mol
Exact Mass477.22
IUPAC Name[7-anilino-9-(2-carboxyphenyl)-6-methylxanthen-3-ylidene]-diethylazanium
SMILESCC[N+](CC)=c1ccc2c(-c3ccccc3C(=O)O)c3cc(Nc4ccccc4)c(C)cc3oc-2c1
InChIInChI=1S/C31H28N2O3/c1-4-33(5-2)22-15-16-25-29(18-22)36-28-17-20(3)27(32-21-11-7-6-8-12-21)19-26(28)30(25)23-13-9-10-14-24(23)31(34)35/h6-19,32H,4-5H2,1-3H3/p+1
InChIKeyXIJQYIBXTRVJFL-UHFFFAOYSA-O
XLogP6.77
TPSA65.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

tetrakis([9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium);dioxido(dioxo)molybdenum;dioxido(oxo)silane
CID 90474213
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[(1S)-14'-(2-carboxyphenyl)-9'-(diethylamino)-3-oxospiro[2-benzofuran-1,12'-chromeno[3,2-b]xanthene]-3'-ylidene]-diethylazanium
CID 177476255
diethyl-[6-(ethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]azanium
CID 144765228
[9-(2-carboxyphenyl)-6-[(3,3-dihydroxy-2-methylpropyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 54134167
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029
[6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride
CID 140863563
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;perchloric acid
CID 170844072
[6-(diethylamino)-9-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 101251572
[6-(diethylamino)-9-[2-(2-ethoxy-2-oxoethoxy)carbonylphenyl]xanthen-3-ylidene]-diethylazanium bromide
CID 159455815

Frequently Asked Questions

What is the IUPAC name of [7-anilino-9-(2-carboxyphenyl)-6-methylxanthen-3-ylidene]-diethylazanium?
The IUPAC name of [7-anilino-9-(2-carboxyphenyl)-6-methylxanthen-3-ylidene]-diethylazanium (CID 162019975) is [7-anilino-9-(2-carboxyphenyl)-6-methylxanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [7-anilino-9-(2-carboxyphenyl)-6-methylxanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [7-anilino-9-(2-carboxyphenyl)-6-methylxanthen-3-ylidene]-diethylazanium is CC[N+](CC)=c1ccc2c(-c3ccccc3C(=O)O)c3cc(Nc4ccccc4)c(C)cc3oc-2c1.
What is the InChIKey of [7-anilino-9-(2-carboxyphenyl)-6-methylxanthen-3-ylidene]-diethylazanium?
The InChIKey is XIJQYIBXTRVJFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H28N2O3/c1-4-33(5-2)22-15-16-25-29(18-22)36-28-17-20(3)27(32-21-11-7-6-8-12-21)19-26(28)30(25)23-13-9-10-14-24(23)31(34)35/h6-19,32H,4-5H2,1-3H3/p+1.
What are the key properties of [7-anilino-9-(2-carboxyphenyl)-6-methylxanthen-3-ylidene]-diethylazanium?
[7-anilino-9-(2-carboxyphenyl)-6-methylxanthen-3-ylidene]-diethylazanium has a molecular weight of 477.58 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-anilino-9-(2-carboxyphenyl)-6-methylxanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 162019975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).