disodium;2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]terephthalate

C29H29N2Na2O5+ — CID 101124829

IUPACdisodium;2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]terephthalate
SMILESCCN(CC)c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.[Na+].[Na+]
InChIInChI=1S/C29H30N2O5.2Na/c1-5-30(6-2)19-10-13-22-25(16-19)36-26-17-20(31(7-3)8-4)11-14-23(26)27(22)24-15-18(28(32)33)9-12-21(24)29(34)35;;/h9-17H,5-8H2,1-4H3,(H-,32,33,34,35);;/q;2*+1/p-1
InChIKeyFXGBVPWHRMTTLW-UHFFFAOYSA-M
MW531.54 g/mol
LogP-3.40
Rot. Bonds8

About disodium;2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]terephthalate

disodium;2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]terephthalate (PubChem CID 101124829) has the molecular formula C29H29N2Na2O5+ and a molecular weight of 531.54 g/mol. Its IUPAC name is disodium;2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]terephthalate.

Molecular Properties

Compound Namedisodium;2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]terephthalate
PubChem CID101124829
Molecular FormulaC29H29N2Na2O5+
Molecular Weight531.54 g/mol
Exact Mass531.19
IUPAC Namedisodium;2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]terephthalate
SMILESCCN(CC)c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.[Na+].[Na+]
InChIInChI=1S/C29H30N2O5.2Na/c1-5-30(6-2)19-10-13-22-25(16-19)36-26-17-20(31(7-3)8-4)11-14-23(26)27(22)24-15-18(28(32)33)9-12-21(24)29(34)35;;/h9-17H,5-8H2,1-4H3,(H-,32,33,34,35);;/q;2*+1/p-1
InChIKeyFXGBVPWHRMTTLW-UHFFFAOYSA-M
XLogP-3.40
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 5-3.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

disodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;hydroxylamine
CID 144937716
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-nitrobenzoate;hydrochloride
CID 138400364
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;perchloric acid
CID 170844072
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-(2-ethenylsulfonylethylcarbamoyl)benzoate
CID 54591269
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate
CID 138400378
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[9-[2-carboxy-5-[4-[7-(diethylamino)-2-oxochromene-3-carbonyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 102112388
[9-(4-chlorosulfonyl-2-sulfanylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 122696546
4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate
CID 25068810
tetrakis([9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium);dioxido(dioxo)molybdenum;dioxido(oxo)silane
CID 90474213
[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 129107919
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron
CID 154730799

Frequently Asked Questions

What is the IUPAC name of disodium;2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]terephthalate?
The IUPAC name of disodium;2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]terephthalate (CID 101124829) is disodium;2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]terephthalate.
What is the SMILES notation for disodium;2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]terephthalate?
The canonical SMILES for disodium;2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]terephthalate is CCN(CC)c1ccc2c(-c3cc(C(=O)[O-])ccc3C(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.[Na+].[Na+].
What is the InChIKey of disodium;2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]terephthalate?
The InChIKey is FXGBVPWHRMTTLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H30N2O5.2Na/c1-5-30(6-2)19-10-13-22-25(16-19)36-26-17-20(31(7-3)8-4)11-14-23(26)27(22)24-15-18(28(32)33)9-12-21(24)29(34)35;;/h9-17H,5-8H2,1-4H3,(H-,32,33,34,35);;/q;2*+1/p-1.
What are the key properties of disodium;2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]terephthalate?
disodium;2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]terephthalate has a molecular weight of 531.54 g/mol, XLogP of -3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]terephthalate is sourced from PubChem (CID 101124829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).