bis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane

C48H46N4O9Si — CID 139595415

IUPACbis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane
SMILESCCNc1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[NH+]\CC)cc-3oc2c1.CCNc1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[NH+]\CC)cc-3oc2c1.O=[Si]([O-])[O-]
InChIInChI=1S/2C24H22N2O3.O3Si/c2*1-3-25-15-9-11-19-21(13-15)29-22-14-16(26-4-2)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28;1-4(2)3/h2*5-14,25H,3-4H2,1-2H3,(H,27,28);/q;;-2/p+2/b2*26-16+;
InChIKeyVKPVASKJRRBDQC-STTQXTIPSA-P
MW851.00 g/mol
LogP3.79
Rot. Bonds10

About bis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane

bis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane (PubChem CID 139595415) has the molecular formula C48H46N4O9Si and a molecular weight of 851.00 g/mol. Its IUPAC name is bis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane.

Molecular Properties

Compound Namebis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane
PubChem CID139595415
Molecular FormulaC48H46N4O9Si
Molecular Weight851.00 g/mol
Exact Mass850.30
IUPAC Namebis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane
SMILESCCNc1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[NH+]\CC)cc-3oc2c1.CCNc1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[NH+]\CC)cc-3oc2c1.O=[Si]([O-])[O-]
InChIInChI=1S/2C24H22N2O3.O3Si/c2*1-3-25-15-9-11-19-21(13-15)29-22-14-16(26-4-2)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28;1-4(2)3/h2*5-14,25H,3-4H2,1-2H3,(H,27,28);/q;;-2/p+2/b2*26-16+;
InChIKeyVKPVASKJRRBDQC-STTQXTIPSA-P
XLogP3.79
TPSA216.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.00
LogP ≤ 53.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-octadecylazanium;methane
CID 158489804
[9-(2-carboxyphenyl)-6-(3-dotriacontoxypropylamino)xanthen-3-ylidene]-(3-dotriacontoxypropyl)azanium;2-[3-(3-dotriacontoxypropylamino)-6-methyliminoxanthen-9-yl]benzoic acid
CID 90934943
2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;molybdenum(2+);hydroxide;trihydrate
CID 170847356
[9-(2-carboxyphenyl)-6-[(3,3-dihydroxy-2-methylpropyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 54134167
tetrakis([9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium);dioxido(dioxo)molybdenum;dioxido(oxo)silane
CID 90474213
[9-[2-[3-carboxypropyl(methyl)carbamoyl]phenyl]-6-[2-(4-sulfophenyl)ethylamino]xanthen-3-ylidene]-[2-(4-sulfophenyl)ethyl]azanium
CID 153443735
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[9-(4-bromo-2-carboxyphenyl)-6-(methylamino)xanthen-3-ylidene]-methylazanium
CID 149406399
butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride
CID 68796811
2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid
CID 135251123
2-[3-[4-(diethylamino)anilino]-6-[4-[ethyl(methyl)amino]phenyl]azaniumylidenexanthen-9-yl]benzoate
CID 135611673

Frequently Asked Questions

What is the IUPAC name of bis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane?
The IUPAC name of bis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane (CID 139595415) is bis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane.
What is the SMILES notation for bis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane?
The canonical SMILES for bis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane is CCNc1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[NH+]\CC)cc-3oc2c1.CCNc1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[NH+]\CC)cc-3oc2c1.O=[Si]([O-])[O-].
What is the InChIKey of bis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane?
The InChIKey is VKPVASKJRRBDQC-STTQXTIPSA-P. The full InChI is InChI=1S/2C24H22N2O3.O3Si/c2*1-3-25-15-9-11-19-21(13-15)29-22-14-16(26-4-2)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28;1-4(2)3/h2*5-14,25H,3-4H2,1-2H3,(H,27,28);/q;;-2/p+2/b2*26-16+;.
What are the key properties of bis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane?
bis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane has a molecular weight of 851.00 g/mol, XLogP of 3.79, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis([9-(2-carboxyphenyl)-6-(ethylamino)xanthen-3-ylidene]-ethylazanium);dioxido(oxo)silane is sourced from PubChem (CID 139595415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).