[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]-dipropylazanium

C34H36NO4S+ — CID 58445122

IUPAC[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]-dipropylazanium
SMILESCCC[N+](CCC)=c1ccc2c(-c3ccccc3S(=O)(=O)O)c3ccc(Cc4c(C)cccc4C)cc3oc-2c1
InChIInChI=1S/C34H35NO4S/c1-5-18-35(19-6-2)26-15-17-28-32(22-26)39-31-21-25(20-30-23(3)10-9-11-24(30)4)14-16-27(31)34(28)29-12-7-8-13-33(29)40(36,37)38/h7-17,21-22H,5-6,18-20H2,1-4H3/p+1
InChIKeyZGXBFHIURZIGLE-UHFFFAOYSA-O
MW554.73 g/mol
LogP7.25
Rot. Bonds8

About [6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]-dipropylazanium

[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]-dipropylazanium (PubChem CID 58445122) has the molecular formula C34H36NO4S+ and a molecular weight of 554.73 g/mol. Its IUPAC name is [6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]-dipropylazanium.

Molecular Properties

Compound Name[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]-dipropylazanium
PubChem CID58445122
Molecular FormulaC34H36NO4S+
Molecular Weight554.73 g/mol
Exact Mass554.24
IUPAC Name[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]-dipropylazanium
SMILESCCC[N+](CCC)=c1ccc2c(-c3ccccc3S(=O)(=O)O)c3ccc(Cc4c(C)cccc4C)cc3oc-2c1
InChIInChI=1S/C34H35NO4S/c1-5-18-35(19-6-2)26-15-17-28-32(22-26)39-31-21-25(20-30-23(3)10-9-11-24(30)4)14-16-27(31)34(28)29-12-7-8-13-33(29)40(36,37)38/h7-17,21-22H,5-6,18-20H2,1-4H3/p+1
InChIKeyZGXBFHIURZIGLE-UHFFFAOYSA-O
XLogP7.25
TPSA70.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.73
LogP ≤ 57.25
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-bis(3-trimethoxysilylpropyl)azanium
CID 164776767
[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-ethyl-(3-trimethoxysilylpropyl)azanium
CID 164776745
(2,3-dimethylphenyl)-methyl-[9-(2-sulfophenyl)-6-(N,2,3-trimethylanilino)xanthen-3-ylidene]azanium
CID 165341966
diethyl-[6-(ethylamino)-9-(2-methylphenyl)xanthen-3-ylidene]azanium
CID 144765228
2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 130206640
2-[3-[(2,6-dimethylphenyl)-propylazaniumylidene]-6-(2,6-dimethyl-N-propylanilino)xanthen-9-yl]benzenesulfonate
CID 140760964
2-[3-[butyl(2-hydroxyethyl)amino]-6-[butyl(2-hydroxyethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
CID 140926838
methyl-[6-(N-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-phenylazanium
CID 21340331
2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 21301968
ethyl-[6-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[2-(phenylcarbamoyloxy)ethyl]azanium
CID 130374732
[6-(diethylamino)-9-(2-sulfophenyl)xanthen-3-ylidene]-methyl-[2-oxo-2-(2-trimethylsilylethoxy)ethyl]azanium
CID 164776715
6-(4-acetamidophenoxy)hexyl-[6-[N-[6-(4-acetamidophenoxy)hexyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
CID 142305602

Frequently Asked Questions

What is the IUPAC name of [6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]-dipropylazanium?
The IUPAC name of [6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]-dipropylazanium (CID 58445122) is [6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]-dipropylazanium.
What is the SMILES notation for [6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]-dipropylazanium?
The canonical SMILES for [6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]-dipropylazanium is CCC[N+](CCC)=c1ccc2c(-c3ccccc3S(=O)(=O)O)c3ccc(Cc4c(C)cccc4C)cc3oc-2c1.
What is the InChIKey of [6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]-dipropylazanium?
The InChIKey is ZGXBFHIURZIGLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H35NO4S/c1-5-18-35(19-6-2)26-15-17-28-32(22-26)39-31-21-25(20-30-23(3)10-9-11-24(30)4)14-16-27(31)34(28)29-12-7-8-13-33(29)40(36,37)38/h7-17,21-22H,5-6,18-20H2,1-4H3/p+1.
What are the key properties of [6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]-dipropylazanium?
[6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]-dipropylazanium has a molecular weight of 554.73 g/mol, XLogP of 7.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2,6-dimethylphenyl)methyl]-9-(2-sulfophenyl)xanthen-3-ylidene]-dipropylazanium is sourced from PubChem (CID 58445122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).