[9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C29H32N3O4+ — CID 163933384

IUPAC[9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCC(C)CNC(=O)c1cc(C(=O)O)ccc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12
InChIInChI=1S/C29H31N3O4/c1-17(2)16-30-28(33)24-13-18(29(34)35)7-10-21(24)27-22-11-8-19(31(3)4)14-25(22)36-26-15-20(32(5)6)9-12-23(26)27/h7-15,17H,16H2,1-6H3,(H-,30,33,34,35)/p+1
InChIKeyHJXFNPOSEWOYQX-UHFFFAOYSA-O
MW486.59 g/mol
LogP4.39
Rot. Bonds6

About [9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 163933384) has the molecular formula C29H32N3O4+ and a molecular weight of 486.59 g/mol. Its IUPAC name is [9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID163933384
Molecular FormulaC29H32N3O4+
Molecular Weight486.59 g/mol
Exact Mass486.24
IUPAC Name[9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCC(C)CNC(=O)c1cc(C(=O)O)ccc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12
InChIInChI=1S/C29H31N3O4/c1-17(2)16-30-28(33)24-13-18(29(34)35)7-10-21(24)27-22-11-8-19(31(3)4)14-25(22)36-26-15-20(32(5)6)9-12-23(26)27/h7-15,17H,16H2,1-6H3,(H-,30,33,34,35)/p+1
InChIKeyHJXFNPOSEWOYQX-UHFFFAOYSA-O
XLogP4.39
TPSA85.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.39
H-Bond Donors ≤ 52
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

2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(ethylcarbamoyl)benzoate
CID 177387612
[9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
CID 53235883
[9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 100948894
[9-(3-carboxybenzene-6-id-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;cobalt
CID 145288134
[9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11671607
5-[2-(2-carboxyethyldisulfanyl)ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 21028180
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]benzoate
CID 131952946
[9-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 91757896
[9-[2-carboxy-4-[[7-oxo-7-(2,3,5,6-tetrafluorophenoxy)heptyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 131709270
[9-[4-(tert-butylcarbamoyl)-2-sulfophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 59695517
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 5009757
[9-[2-carboxy-4-[5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 89003496

Frequently Asked Questions

What is the IUPAC name of [9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 163933384) is [9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CC(C)CNC(=O)c1cc(C(=O)O)ccc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12.
What is the InChIKey of [9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is HJXFNPOSEWOYQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H31N3O4/c1-17(2)16-30-28(33)24-13-18(29(34)35)7-10-21(24)27-22-11-8-19(31(3)4)14-25(22)36-26-15-20(32(5)6)9-12-23(26)27/h7-15,17H,16H2,1-6H3,(H-,30,33,34,35)/p+1.
What are the key properties of [9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 486.59 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 163933384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).