[2,7-dibromo-6-(diethylamino)-9-(2-hexoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium acetate

C36H44Br2N2O5 — CID 10147035

IUPAC[2,7-dibromo-6-(diethylamino)-9-(2-hexoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium acetate
SMILESCC(=O)[O-].CCCCCCOC(=O)c1ccccc1-c1c2cc(Br)c(=[N+](CC)CC)cc-2oc2cc(N(CC)CC)c(Br)cc12
InChIInChI=1S/C34H41Br2N2O3.C2H4O2/c1-6-11-12-15-18-40-34(39)24-17-14-13-16-23(24)33-25-19-27(35)29(37(7-2)8-3)21-31(25)41-32-22-30(38(9-4)10-5)28(36)20-26(32)33;1-2(3)4/h13-14,16-17,19-22H,6-12,15,18H2,1-5H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyQYZMQEMDZIQWKO-UHFFFAOYSA-M
MW744.56 g/mol
LogP7.88
Rot. Bonds12

About [2,7-dibromo-6-(diethylamino)-9-(2-hexoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium acetate

[2,7-dibromo-6-(diethylamino)-9-(2-hexoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium acetate (PubChem CID 10147035) has the molecular formula C36H44Br2N2O5 and a molecular weight of 744.56 g/mol. Its IUPAC name is [2,7-dibromo-6-(diethylamino)-9-(2-hexoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium acetate.

Molecular Properties

Compound Name[2,7-dibromo-6-(diethylamino)-9-(2-hexoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium acetate
PubChem CID10147035
Molecular FormulaC36H44Br2N2O5
Molecular Weight744.56 g/mol
Exact Mass742.16
IUPAC Name[2,7-dibromo-6-(diethylamino)-9-(2-hexoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium acetate
SMILESCC(=O)[O-].CCCCCCOC(=O)c1ccccc1-c1c2cc(Br)c(=[N+](CC)CC)cc-2oc2cc(N(CC)CC)c(Br)cc12
InChIInChI=1S/C34H41Br2N2O3.C2H4O2/c1-6-11-12-15-18-40-34(39)24-17-14-13-16-23(24)33-25-19-27(35)29(37(7-2)8-3)21-31(25)41-32-22-30(38(9-4)10-5)28(36)20-26(32)33;1-2(3)4/h13-14,16-17,19-22H,6-12,15,18H2,1-5H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyQYZMQEMDZIQWKO-UHFFFAOYSA-M
XLogP7.88
TPSA85.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.56
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265
[6-(diethylamino)-9-[2-[5-(2-methylprop-2-enoyloxy)pentoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288262
octadecyl 2-(2-chloro-3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 102072766
[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
[9-(2-butoxycarbonylphenyl)-6-[ethyl(2-methoxyethyl)amino]xanthen-3-ylidene]-ethyl-(2-methoxyethyl)azanium
CID 118638227
[6-(diethylamino)-9-[2-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 71476811
octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate
CID 11576575
[6-(diethylamino)-9-[2-[9-(3,6-dihydroxy-4,5-dimethylcyclohexa-1,4-dien-1-yl)nonoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 122498144
[6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 71450288
[6-(diethylamino)-9-[2-[3-(2-methylbutanoylamino)propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118638187
octadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate
CID 174933699
[6-(diethylamino)-9-[2-[2-methoxyethyl(octadecyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 164543995

Frequently Asked Questions

What is the IUPAC name of [2,7-dibromo-6-(diethylamino)-9-(2-hexoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium acetate?
The IUPAC name of [2,7-dibromo-6-(diethylamino)-9-(2-hexoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium acetate (CID 10147035) is [2,7-dibromo-6-(diethylamino)-9-(2-hexoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium acetate.
What is the SMILES notation for [2,7-dibromo-6-(diethylamino)-9-(2-hexoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium acetate?
The canonical SMILES for [2,7-dibromo-6-(diethylamino)-9-(2-hexoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium acetate is CC(=O)[O-].CCCCCCOC(=O)c1ccccc1-c1c2cc(Br)c(=[N+](CC)CC)cc-2oc2cc(N(CC)CC)c(Br)cc12.
What is the InChIKey of [2,7-dibromo-6-(diethylamino)-9-(2-hexoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium acetate?
The InChIKey is QYZMQEMDZIQWKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H41Br2N2O3.C2H4O2/c1-6-11-12-15-18-40-34(39)24-17-14-13-16-23(24)33-25-19-27(35)29(37(7-2)8-3)21-31(25)41-32-22-30(38(9-4)10-5)28(36)20-26(32)33;1-2(3)4/h13-14,16-17,19-22H,6-12,15,18H2,1-5H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of [2,7-dibromo-6-(diethylamino)-9-(2-hexoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium acetate?
[2,7-dibromo-6-(diethylamino)-9-(2-hexoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium acetate has a molecular weight of 744.56 g/mol, XLogP of 7.88, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,7-dibromo-6-(diethylamino)-9-(2-hexoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium acetate is sourced from PubChem (CID 10147035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).