disodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;hydroxylamine

C29H32N3Na2O6+ — CID 144937716

IUPACdisodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;hydroxylamine
SMILESCCN(CC)c1ccc2c(-c3ccc(C(=O)[O-])cc3C(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.NO.[Na+].[Na+]
InChIInChI=1S/C29H30N2O5.H3NO.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)21-12-9-18(28(32)33)15-24(21)29(34)35;1-2;;/h9-17H,5-8H2,1-4H3,(H-,32,33,34,35);2H,1H2;;/q;;2*+1/p-1
InChIKeyIIKCLXDVXZMSRI-UHFFFAOYSA-M
MW564.57 g/mol
LogP-4.07
Rot. Bonds8

About disodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;hydroxylamine

disodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;hydroxylamine (PubChem CID 144937716) has the molecular formula C29H32N3Na2O6+ and a molecular weight of 564.57 g/mol. Its IUPAC name is disodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;hydroxylamine.

Molecular Properties

Compound Namedisodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;hydroxylamine
PubChem CID144937716
Molecular FormulaC29H32N3Na2O6+
Molecular Weight564.57 g/mol
Exact Mass564.21
IUPAC Namedisodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;hydroxylamine
SMILESCCN(CC)c1ccc2c(-c3ccc(C(=O)[O-])cc3C(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.NO.[Na+].[Na+]
InChIInChI=1S/C29H30N2O5.H3NO.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)21-12-9-18(28(32)33)15-24(21)29(34)35;1-2;;/h9-17H,5-8H2,1-4H3,(H-,32,33,34,35);2H,1H2;;/q;;2*+1/p-1
InChIKeyIIKCLXDVXZMSRI-UHFFFAOYSA-M
XLogP-4.07
TPSA145.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.57
LogP ≤ 5-4.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze disodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]terephthalate
CID 101124829
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;perchloric acid
CID 170844072
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate
CID 138400378
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-nitrobenzoate;hydrochloride
CID 138400364
4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate
CID 25068810
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-(2-ethenylsulfonylethylcarbamoyl)benzoate
CID 54591269
tetrakis([9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium);dioxido(dioxo)molybdenum;dioxido(oxo)silane
CID 90474213
[9-(4-chlorosulfonyl-2-sulfanylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 122696546
[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265
[6-(diethylamino)-9-[2-(2-ethoxy-2-oxoethoxy)carbonylphenyl]xanthen-3-ylidene]-diethylazanium bromide
CID 159455815

Frequently Asked Questions

What is the IUPAC name of disodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;hydroxylamine?
The IUPAC name of disodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;hydroxylamine (CID 144937716) is disodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;hydroxylamine.
What is the SMILES notation for disodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;hydroxylamine?
The canonical SMILES for disodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;hydroxylamine is CCN(CC)c1ccc2c(-c3ccc(C(=O)[O-])cc3C(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.NO.[Na+].[Na+].
What is the InChIKey of disodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;hydroxylamine?
The InChIKey is IIKCLXDVXZMSRI-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H30N2O5.H3NO.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)21-12-9-18(28(32)33)15-24(21)29(34)35;1-2;;/h9-17H,5-8H2,1-4H3,(H-,32,33,34,35);2H,1H2;;/q;;2*+1/p-1.
What are the key properties of disodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;hydroxylamine?
disodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;hydroxylamine has a molecular weight of 564.57 g/mol, XLogP of -4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;hydroxylamine is sourced from PubChem (CID 144937716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).