2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-nitrobenzoate;hydrochloride

C28H30ClN3O5 — CID 138400364

IUPAC2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-nitrobenzoate;hydrochloride
SMILESCCN(CC)c1ccc2c(-c3cc([N+](=O)[O-])ccc3C(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.Cl
InChIInChI=1S/C28H29N3O5.ClH/c1-5-29(6-2)18-9-13-22-25(16-18)36-26-17-19(30(7-3)8-4)10-14-23(26)27(22)24-15-20(31(34)35)11-12-21(24)28(32)33;/h9-17H,5-8H2,1-4H3;1H
InChIKeyBAEITEFYZPQDEA-UHFFFAOYSA-N
MW524.02 g/mol
LogP4.56
Rot. Bonds8

About 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-nitrobenzoate;hydrochloride

2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-nitrobenzoate;hydrochloride (PubChem CID 138400364) has the molecular formula C28H30ClN3O5 and a molecular weight of 524.02 g/mol. Its IUPAC name is 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-nitrobenzoate;hydrochloride.

Molecular Properties

Compound Name2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-nitrobenzoate;hydrochloride
PubChem CID138400364
Molecular FormulaC28H30ClN3O5
Molecular Weight524.02 g/mol
Exact Mass523.19
IUPAC Name2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-nitrobenzoate;hydrochloride
SMILESCCN(CC)c1ccc2c(-c3cc([N+](=O)[O-])ccc3C(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.Cl
InChIInChI=1S/C28H29N3O5.ClH/c1-5-29(6-2)18-9-13-22-25(16-18)36-26-17-19(30(7-3)8-4)10-14-23(26)27(22)24-15-20(31(34)35)11-12-21(24)28(32)33;/h9-17H,5-8H2,1-4H3;1H
InChIKeyBAEITEFYZPQDEA-UHFFFAOYSA-N
XLogP4.56
TPSA102.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.02
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate
CID 138400378
disodium;4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-dicarboxylate;hydroxylamine
CID 144937716
[6-(diethylamino)-9-[2-[[(4-nitrophenyl)methylideneamino]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 102230952
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-(2-ethenylsulfonylethylcarbamoyl)benzoate
CID 54591269
[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 129107919
[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
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron
CID 154730799

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-nitrobenzoate;hydrochloride?
The IUPAC name of 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-nitrobenzoate;hydrochloride (CID 138400364) is 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-nitrobenzoate;hydrochloride.
What is the SMILES notation for 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-nitrobenzoate;hydrochloride?
The canonical SMILES for 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-nitrobenzoate;hydrochloride is CCN(CC)c1ccc2c(-c3cc([N+](=O)[O-])ccc3C(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.Cl.
What is the InChIKey of 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-nitrobenzoate;hydrochloride?
The InChIKey is BAEITEFYZPQDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5.ClH/c1-5-29(6-2)18-9-13-22-25(16-18)36-26-17-19(30(7-3)8-4)10-14-23(26)27(22)24-15-20(31(34)35)11-12-21(24)28(32)33;/h9-17H,5-8H2,1-4H3;1H.
What are the key properties of 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-nitrobenzoate;hydrochloride?
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-nitrobenzoate;hydrochloride has a molecular weight of 524.02 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-4-nitrobenzoate;hydrochloride is sourced from PubChem (CID 138400364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).