[6-(dimethylamino)-9-[2-[4-(2-iodoacetyl)piperazin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium

C29H32IN4O4S+ — CID 11505665

IUPAC[6-(dimethylamino)-9-[2-[4-(2-iodoacetyl)piperazin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCN(C(=O)CI)CC3)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C29H32IN4O4S/c1-31(2)20-9-11-22-25(17-20)38-26-18-21(32(3)4)10-12-23(26)29(22)24-7-5-6-8-27(24)39(36,37)34-15-13-33(14-16-34)28(35)19-30/h5-12,17-18H,13-16,19H2,1-4H3/q+1
InChIKeyBLHIAYAXHWELKR-UHFFFAOYSA-N
MW659.57 g/mol
LogP3.57
Rot. Bonds5

About [6-(dimethylamino)-9-[2-[4-(2-iodoacetyl)piperazin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium

[6-(dimethylamino)-9-[2-[4-(2-iodoacetyl)piperazin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium (PubChem CID 11505665) has the molecular formula C29H32IN4O4S+ and a molecular weight of 659.57 g/mol. Its IUPAC name is [6-(dimethylamino)-9-[2-[4-(2-iodoacetyl)piperazin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[6-(dimethylamino)-9-[2-[4-(2-iodoacetyl)piperazin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium
PubChem CID11505665
Molecular FormulaC29H32IN4O4S+
Molecular Weight659.57 g/mol
Exact Mass659.12
IUPAC Name[6-(dimethylamino)-9-[2-[4-(2-iodoacetyl)piperazin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCN(C(=O)CI)CC3)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C29H32IN4O4S/c1-31(2)20-9-11-22-25(17-20)38-26-18-21(32(3)4)10-12-23(26)29(22)24-7-5-6-8-27(24)39(36,37)34-15-13-33(14-16-34)28(35)19-30/h5-12,17-18H,13-16,19H2,1-4H3/q+1
InChIKeyBLHIAYAXHWELKR-UHFFFAOYSA-N
XLogP3.57
TPSA77.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.57
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[2-(4-carboxypiperidin-1-yl)sulfonylphenyl]-6-(N-methylanilino)xanthen-3-ylidene]-methyl-phenylazanium
CID 58729563
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 5009757
5-chlorosulfonyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 177399590
[9-[2,6-dicarboxy-4-(2,5-dioxopyrrol-1-yl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 158668375
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzenesulfonate
CID 58729531
[9-(4-carboxy-1-methylbenzotriazol-5-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 10388578
[9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 163933384
[6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 22946669
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]cyclohexa-2,4-diene-1-carboxylate
CID 164766006
[6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride
CID 140863563
[6-(dimethylamino)-9-methylxanthen-3-ylidene]-dimethylazanium
CID 123156518
[9-[2-carboxy-4-methoxy-5-[13-(2-methoxyphenyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 172541116

Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-9-[2-[4-(2-iodoacetyl)piperazin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [6-(dimethylamino)-9-[2-[4-(2-iodoacetyl)piperazin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium (CID 11505665) is [6-(dimethylamino)-9-[2-[4-(2-iodoacetyl)piperazin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [6-(dimethylamino)-9-[2-[4-(2-iodoacetyl)piperazin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [6-(dimethylamino)-9-[2-[4-(2-iodoacetyl)piperazin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCN(C(=O)CI)CC3)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [6-(dimethylamino)-9-[2-[4-(2-iodoacetyl)piperazin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium?
The InChIKey is BLHIAYAXHWELKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32IN4O4S/c1-31(2)20-9-11-22-25(17-20)38-26-18-21(32(3)4)10-12-23(26)29(22)24-7-5-6-8-27(24)39(36,37)34-15-13-33(14-16-34)28(35)19-30/h5-12,17-18H,13-16,19H2,1-4H3/q+1.
What are the key properties of [6-(dimethylamino)-9-[2-[4-(2-iodoacetyl)piperazin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium?
[6-(dimethylamino)-9-[2-[4-(2-iodoacetyl)piperazin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium has a molecular weight of 659.57 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-9-[2-[4-(2-iodoacetyl)piperazin-1-yl]sulfonylphenyl]xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 11505665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).