[4,5-dibromo-9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride

C28H29Br2ClN2O3 — CID 10168278

IUPAC[4,5-dibromo-9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride
SMILESCCNc1c(C)cc2c(-c3ccccc3C(=O)OCC)c3cc(C)/c(=[NH+]\CC)c(Br)c-3oc2c1Br.[Cl-]
InChIInChI=1S/C28H28Br2N2O3.ClH/c1-6-31-24-15(4)13-19-21(17-11-9-10-12-18(17)28(33)34-8-3)20-14-16(5)25(32-7-2)23(30)27(20)35-26(19)22(24)29;/h9-14,31H,6-8H2,1-5H3;1H/b32-25+;
InChIKeyWXUCHMJBBPEYJJ-MKRHLXOOSA-N
MW636.81 g/mol
LogP2.96
Rot. Bonds6

About [4,5-dibromo-9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride

[4,5-dibromo-9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride (PubChem CID 10168278) has the molecular formula C28H29Br2ClN2O3 and a molecular weight of 636.81 g/mol. Its IUPAC name is [4,5-dibromo-9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride.

Molecular Properties

Compound Name[4,5-dibromo-9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride
PubChem CID10168278
Molecular FormulaC28H29Br2ClN2O3
Molecular Weight636.81 g/mol
Exact Mass634.02
IUPAC Name[4,5-dibromo-9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride
SMILESCCNc1c(C)cc2c(-c3ccccc3C(=O)OCC)c3cc(C)/c(=[NH+]\CC)c(Br)c-3oc2c1Br.[Cl-]
InChIInChI=1S/C28H28Br2N2O3.ClH/c1-6-31-24-15(4)13-19-21(17-11-9-10-12-18(17)28(33)34-8-3)20-14-16(5)25(32-7-2)23(30)27(20)35-26(19)22(24)29;/h9-14,31H,6-8H2,1-5H3;1H/b32-25+;
InChIKeyWXUCHMJBBPEYJJ-MKRHLXOOSA-N
XLogP2.96
TPSA65.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.81
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 131875999
CID 131875999
sodium 2,5,7-tribromo-9-(2-ethoxycarbonylphenyl)-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-oxoxanthen-3-olate
CID 20606678
octadecyl 2-(4,5-dibromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 5179130
[9-(2-decoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;[9-(2-dodecoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;dibromide
CID 161470865
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate;hydrochloride
CID 70468877
ethyl 2-[(6Z)-3-(ethylamino)-2,7-dimethyl-6-propylidenexanthen-9-yl]benzoate
CID 91558755
ethyl 2-[3-(2-ethoxycarbonylphenyl)-1,4,6,11-tetrapropyl-5,12-dihydrotetracen-2-yl]benzoate
CID 23067087
methyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate;hydrochloride
CID 90471804
ethyl 4-(ethylamino)-[1]benzofuro[3,2-b]pyridine-3-carboxylate
CID 10660706
ethyl 2-(2-methoxyphenyl)-3-methyl-4-oxochromene-8-carboxylate
CID 13288104
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
2-(2-methoxyethoxy)ethyl 2-(3-amino-4,5-dibromo-6-iminoxanthen-9-yl)benzoate bromide
CID 160696152

Frequently Asked Questions

What is the IUPAC name of [4,5-dibromo-9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride?
The IUPAC name of [4,5-dibromo-9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride (CID 10168278) is [4,5-dibromo-9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride.
What is the SMILES notation for [4,5-dibromo-9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride?
The canonical SMILES for [4,5-dibromo-9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride is CCNc1c(C)cc2c(-c3ccccc3C(=O)OCC)c3cc(C)/c(=[NH+]\CC)c(Br)c-3oc2c1Br.[Cl-].
What is the InChIKey of [4,5-dibromo-9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride?
The InChIKey is WXUCHMJBBPEYJJ-MKRHLXOOSA-N. The full InChI is InChI=1S/C28H28Br2N2O3.ClH/c1-6-31-24-15(4)13-19-21(17-11-9-10-12-18(17)28(33)34-8-3)20-14-16(5)25(32-7-2)23(30)27(20)35-26(19)22(24)29;/h9-14,31H,6-8H2,1-5H3;1H/b32-25+;.
What are the key properties of [4,5-dibromo-9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride?
[4,5-dibromo-9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride has a molecular weight of 636.81 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dibromo-9-(2-ethoxycarbonylphenyl)-6-(ethylamino)-2,7-dimethylxanthen-3-ylidene]-ethylazanium chloride is sourced from PubChem (CID 10168278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).