[9-(2-carboxy-5-isothiocyanato-5-methylcyclohepta-1,3,6-trien-1-yl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

C31H34N3O3S+ — CID 91448474

IUPAC[9-(2-carboxy-5-isothiocyanato-5-methylcyclohepta-1,3,6-trien-1-yl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(C3=C(C(=O)O)C=CC(C)(N=C=S)C=C3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C31H33N3O3S/c1-6-33(7-2)21-10-12-25-27(18-21)37-28-19-22(34(8-3)9-4)11-13-26(28)29(25)23-14-16-31(5,32-20-38)17-15-24(23)30(35)36/h10-19H,6-9H2,1-5H3/p+1
InChIKeyOCTFIGLUHPCTAG-UHFFFAOYSA-O
MW528.70 g/mol
LogP6.02
Rot. Bonds8

About [9-(2-carboxy-5-isothiocyanato-5-methylcyclohepta-1,3,6-trien-1-yl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

[9-(2-carboxy-5-isothiocyanato-5-methylcyclohepta-1,3,6-trien-1-yl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 91448474) has the molecular formula C31H34N3O3S+ and a molecular weight of 528.70 g/mol. Its IUPAC name is [9-(2-carboxy-5-isothiocyanato-5-methylcyclohepta-1,3,6-trien-1-yl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[9-(2-carboxy-5-isothiocyanato-5-methylcyclohepta-1,3,6-trien-1-yl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
PubChem CID91448474
Molecular FormulaC31H34N3O3S+
Molecular Weight528.70 g/mol
Exact Mass528.23
IUPAC Name[9-(2-carboxy-5-isothiocyanato-5-methylcyclohepta-1,3,6-trien-1-yl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(C3=C(C(=O)O)C=CC(C)(N=C=S)C=C3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C31H33N3O3S/c1-6-33(7-2)21-10-12-25-27(18-21)37-28-19-22(34(8-3)9-4)11-13-26(28)29(25)23-14-16-31(5,32-20-38)17-15-24(23)30(35)36/h10-19H,6-9H2,1-5H3/p+1
InChIKeyOCTFIGLUHPCTAG-UHFFFAOYSA-O
XLogP6.02
TPSA69.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-carboxy-5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2-methylpropanal
CID 156710718
[6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium
CID 86051814
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 129107919
[6-(diethylamino)-9-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]xanthen-3-ylidene]-diethylazanium
CID 155285787
tetrakis([9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium);dioxido(dioxo)molybdenum;dioxido(oxo)silane
CID 90474213
disodium;2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]terephthalate
CID 101124829
[6-(diethylamino)-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-ylidene]-dimethylazanium
CID 89232577
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-nitrobenzoate;hydrochloride
CID 138400364
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron
CID 154730799
[9-(4-chlorosulfonyl-2-sulfanylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 122696546
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347

Frequently Asked Questions

What is the IUPAC name of [9-(2-carboxy-5-isothiocyanato-5-methylcyclohepta-1,3,6-trien-1-yl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [9-(2-carboxy-5-isothiocyanato-5-methylcyclohepta-1,3,6-trien-1-yl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 91448474) is [9-(2-carboxy-5-isothiocyanato-5-methylcyclohepta-1,3,6-trien-1-yl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [9-(2-carboxy-5-isothiocyanato-5-methylcyclohepta-1,3,6-trien-1-yl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [9-(2-carboxy-5-isothiocyanato-5-methylcyclohepta-1,3,6-trien-1-yl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(C3=C(C(=O)O)C=CC(C)(N=C=S)C=C3)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [9-(2-carboxy-5-isothiocyanato-5-methylcyclohepta-1,3,6-trien-1-yl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The InChIKey is OCTFIGLUHPCTAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H33N3O3S/c1-6-33(7-2)21-10-12-25-27(18-21)37-28-19-22(34(8-3)9-4)11-13-26(28)29(25)23-14-16-31(5,32-20-38)17-15-24(23)30(35)36/h10-19H,6-9H2,1-5H3/p+1.
What are the key properties of [9-(2-carboxy-5-isothiocyanato-5-methylcyclohepta-1,3,6-trien-1-yl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
[9-(2-carboxy-5-isothiocyanato-5-methylcyclohepta-1,3,6-trien-1-yl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 528.70 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-carboxy-5-isothiocyanato-5-methylcyclohepta-1,3,6-trien-1-yl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 91448474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).