[9-(2-carboxy-4-isothiocyanatophenyl)-6-(diethylamino)-4-isothiocyanatoxanthen-3-ylidene]-diethylazanium chloride

C30H29ClN4O3S2 — CID 118557036

IUPAC[9-(2-carboxy-4-isothiocyanatophenyl)-6-(diethylamino)-4-isothiocyanatoxanthen-3-ylidene]-diethylazanium chloride
SMILESCCN(CC)c1ccc2c(-c3ccc(N=C=S)cc3C(=O)O)c3ccc(=[N+](CC)CC)c(N=C=S)c-3oc2c1.[Cl-]
InChIInChI=1S/C30H28N4O3S2.ClH/c1-5-33(6-2)20-10-12-22-26(16-20)37-29-23(13-14-25(28(29)32-18-39)34(7-3)8-4)27(22)21-11-9-19(31-17-38)15-24(21)30(35)36;/h9-16H,5-8H2,1-4H3;1H
InChIKeyKVSXAMAHDYODJJ-UHFFFAOYSA-N
MW593.17 g/mol
LogP4.03
Rot. Bonds9

About [9-(2-carboxy-4-isothiocyanatophenyl)-6-(diethylamino)-4-isothiocyanatoxanthen-3-ylidene]-diethylazanium chloride

[9-(2-carboxy-4-isothiocyanatophenyl)-6-(diethylamino)-4-isothiocyanatoxanthen-3-ylidene]-diethylazanium chloride (PubChem CID 118557036) has the molecular formula C30H29ClN4O3S2 and a molecular weight of 593.17 g/mol. Its IUPAC name is [9-(2-carboxy-4-isothiocyanatophenyl)-6-(diethylamino)-4-isothiocyanatoxanthen-3-ylidene]-diethylazanium chloride.

Molecular Properties

Compound Name[9-(2-carboxy-4-isothiocyanatophenyl)-6-(diethylamino)-4-isothiocyanatoxanthen-3-ylidene]-diethylazanium chloride
PubChem CID118557036
Molecular FormulaC30H29ClN4O3S2
Molecular Weight593.17 g/mol
Exact Mass592.14
IUPAC Name[9-(2-carboxy-4-isothiocyanatophenyl)-6-(diethylamino)-4-isothiocyanatoxanthen-3-ylidene]-diethylazanium chloride
SMILESCCN(CC)c1ccc2c(-c3ccc(N=C=S)cc3C(=O)O)c3ccc(=[N+](CC)CC)c(N=C=S)c-3oc2c1.[Cl-]
InChIInChI=1S/C30H28N4O3S2.ClH/c1-5-33(6-2)20-10-12-22-26(16-20)37-29-23(13-14-25(28(29)32-18-39)34(7-3)8-4)27(22)21-11-9-19(31-17-38)15-24(21)30(35)36;/h9-16H,5-8H2,1-4H3;1H
InChIKeyKVSXAMAHDYODJJ-UHFFFAOYSA-N
XLogP4.03
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.17
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-isothiocyanatobenzoate;hydrochloride
CID 138401270
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate
CID 138400378
tetrakis([9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium);dioxido(dioxo)molybdenum;dioxido(oxo)silane
CID 90474213
2-[3-butan-2-ylimino-6-(diethylamino)xanthen-9-yl]benzoic acid
CID 71206487
2-[3-(diethylamino)-6-ethyliminoxanthen-9-yl]benzoic acid;ethane
CID 142832415
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[9-(2-carboxy-5-isothiocyanato-5-methylcyclohepta-1,3,6-trien-1-yl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 91448474
[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
disodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;hydroxylamine
CID 144937716
disodium;2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]terephthalate
CID 101124829

Frequently Asked Questions

What is the IUPAC name of [9-(2-carboxy-4-isothiocyanatophenyl)-6-(diethylamino)-4-isothiocyanatoxanthen-3-ylidene]-diethylazanium chloride?
The IUPAC name of [9-(2-carboxy-4-isothiocyanatophenyl)-6-(diethylamino)-4-isothiocyanatoxanthen-3-ylidene]-diethylazanium chloride (CID 118557036) is [9-(2-carboxy-4-isothiocyanatophenyl)-6-(diethylamino)-4-isothiocyanatoxanthen-3-ylidene]-diethylazanium chloride.
What is the SMILES notation for [9-(2-carboxy-4-isothiocyanatophenyl)-6-(diethylamino)-4-isothiocyanatoxanthen-3-ylidene]-diethylazanium chloride?
The canonical SMILES for [9-(2-carboxy-4-isothiocyanatophenyl)-6-(diethylamino)-4-isothiocyanatoxanthen-3-ylidene]-diethylazanium chloride is CCN(CC)c1ccc2c(-c3ccc(N=C=S)cc3C(=O)O)c3ccc(=[N+](CC)CC)c(N=C=S)c-3oc2c1.[Cl-].
What is the InChIKey of [9-(2-carboxy-4-isothiocyanatophenyl)-6-(diethylamino)-4-isothiocyanatoxanthen-3-ylidene]-diethylazanium chloride?
The InChIKey is KVSXAMAHDYODJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3S2.ClH/c1-5-33(6-2)20-10-12-22-26(16-20)37-29-23(13-14-25(28(29)32-18-39)34(7-3)8-4)27(22)21-11-9-19(31-17-38)15-24(21)30(35)36;/h9-16H,5-8H2,1-4H3;1H.
What are the key properties of [9-(2-carboxy-4-isothiocyanatophenyl)-6-(diethylamino)-4-isothiocyanatoxanthen-3-ylidene]-diethylazanium chloride?
[9-(2-carboxy-4-isothiocyanatophenyl)-6-(diethylamino)-4-isothiocyanatoxanthen-3-ylidene]-diethylazanium chloride has a molecular weight of 593.17 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-carboxy-4-isothiocyanatophenyl)-6-(diethylamino)-4-isothiocyanatoxanthen-3-ylidene]-diethylazanium chloride is sourced from PubChem (CID 118557036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).