2-carboxyethyl-[7-[ethyl(3-sulfopropyl)amino]phenoxazin-3-ylidene]-methylazanium;hydrochloride

C21H27ClN3O6S+ — CID 174190320

IUPAC2-carboxyethyl-[7-[ethyl(3-sulfopropyl)amino]phenoxazin-3-ylidene]-methylazanium;hydrochloride
SMILESCCN(CCCS(=O)(=O)O)c1ccc2nc3cc/c(=[N+](/C)CCC(=O)O)cc-3oc2c1.Cl
InChIInChI=1S/C21H25N3O6S.ClH/c1-3-24(10-4-12-31(27,28)29)16-6-8-18-20(14-16)30-19-13-15(5-7-17(19)22-18)23(2)11-9-21(25)26;/h5-8,13-14H,3-4,9-12H2,1-2H3,(H-,25,26,27,28,29);1H/p+1
InChIKeyXZGARGFAUIOOKB-UHFFFAOYSA-O
MW484.98 g/mol
LogP2.34
Rot. Bonds9

About 2-carboxyethyl-[7-[ethyl(3-sulfopropyl)amino]phenoxazin-3-ylidene]-methylazanium;hydrochloride

2-carboxyethyl-[7-[ethyl(3-sulfopropyl)amino]phenoxazin-3-ylidene]-methylazanium;hydrochloride (PubChem CID 174190320) has the molecular formula C21H27ClN3O6S+ and a molecular weight of 484.98 g/mol. Its IUPAC name is 2-carboxyethyl-[7-[ethyl(3-sulfopropyl)amino]phenoxazin-3-ylidene]-methylazanium;hydrochloride.

Molecular Properties

Compound Name2-carboxyethyl-[7-[ethyl(3-sulfopropyl)amino]phenoxazin-3-ylidene]-methylazanium;hydrochloride
PubChem CID174190320
Molecular FormulaC21H27ClN3O6S+
Molecular Weight484.98 g/mol
Exact Mass484.13
IUPAC Name2-carboxyethyl-[7-[ethyl(3-sulfopropyl)amino]phenoxazin-3-ylidene]-methylazanium;hydrochloride
SMILESCCN(CCCS(=O)(=O)O)c1ccc2nc3cc/c(=[N+](/C)CCC(=O)O)cc-3oc2c1.Cl
InChIInChI=1S/C21H25N3O6S.ClH/c1-3-24(10-4-12-31(27,28)29)16-6-8-18-20(14-16)30-19-13-15(5-7-17(19)22-18)23(2)11-9-21(25)26;/h5-8,13-14H,3-4,9-12H2,1-2H3,(H-,25,26,27,28,29);1H/p+1
InChIKeyXZGARGFAUIOOKB-UHFFFAOYSA-O
XLogP2.34
TPSA123.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 52.34
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethyl-[7-[ethyl(4-sulfobutyl)amino]phenoxazin-3-ylidene]-(4-oxopentyl)azanium
CID 58732069
[7-(diethylamino)phenoxazin-3-ylidene]-bis(2-hydroxyethyl)azanium
CID 59653482
dibutyl-[7-(diethylamino)phenoxazin-3-ylidene]azanium perchlorate
CID 11554773
[7-(diethylamino)phenoxazin-3-ylidene]-ethyl-propylazanium perchlorate
CID 158420932
zinc;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium;trichloride
CID 56841855
chloromethane;[7-(dimethylamino)phenoxazin-3-ylidene]-dimethylazanium
CID 143958527
3-[[9-[2-carboxyethyl(methyl)azaniumylidene]benzo[a]phenoxazin-5-yl]amino]propane-1-sulfonate
CID 21049404
N,N-diethyl-7-phenyliminophenoxazin-3-amine
CID 22950317
2-amino-7-(diethylamino)phenoxazin-3-one
CID 132509564
dimethyl-(7-methylphenoxazin-3-ylidene)azanium
CID 58536634
5-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]pentan-2-one
CID 115236387
3-(N-ethyl-3-hydroxy-4-nitrosoanilino)propane-1-sulfonic acid;hydrochloride
CID 88744843

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-[7-[ethyl(3-sulfopropyl)amino]phenoxazin-3-ylidene]-methylazanium;hydrochloride?
The IUPAC name of 2-carboxyethyl-[7-[ethyl(3-sulfopropyl)amino]phenoxazin-3-ylidene]-methylazanium;hydrochloride (CID 174190320) is 2-carboxyethyl-[7-[ethyl(3-sulfopropyl)amino]phenoxazin-3-ylidene]-methylazanium;hydrochloride.
What is the SMILES notation for 2-carboxyethyl-[7-[ethyl(3-sulfopropyl)amino]phenoxazin-3-ylidene]-methylazanium;hydrochloride?
The canonical SMILES for 2-carboxyethyl-[7-[ethyl(3-sulfopropyl)amino]phenoxazin-3-ylidene]-methylazanium;hydrochloride is CCN(CCCS(=O)(=O)O)c1ccc2nc3cc/c(=[N+](/C)CCC(=O)O)cc-3oc2c1.Cl.
What is the InChIKey of 2-carboxyethyl-[7-[ethyl(3-sulfopropyl)amino]phenoxazin-3-ylidene]-methylazanium;hydrochloride?
The InChIKey is XZGARGFAUIOOKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3O6S.ClH/c1-3-24(10-4-12-31(27,28)29)16-6-8-18-20(14-16)30-19-13-15(5-7-17(19)22-18)23(2)11-9-21(25)26;/h5-8,13-14H,3-4,9-12H2,1-2H3,(H-,25,26,27,28,29);1H/p+1.
What are the key properties of 2-carboxyethyl-[7-[ethyl(3-sulfopropyl)amino]phenoxazin-3-ylidene]-methylazanium;hydrochloride?
2-carboxyethyl-[7-[ethyl(3-sulfopropyl)amino]phenoxazin-3-ylidene]-methylazanium;hydrochloride has a molecular weight of 484.98 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-[7-[ethyl(3-sulfopropyl)amino]phenoxazin-3-ylidene]-methylazanium;hydrochloride is sourced from PubChem (CID 174190320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).