[10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium

C48H52ClF3N3O5+ — CID 177102722

IUPAC[10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium
SMILESC=C/C=C(C=C)/[N+](C)=C1\C=CC2=C(c3c(F)c(C(=O)NCCOCCOCCCCCCCl)c(F)c(F)c3C(=O)O)c3ccc(N(C)c4ccccc4)cc3C(C)(C)C2=C1
InChIInChI=1S/C48H51ClF3N3O5/c1-7-16-31(8-2)54(5)33-19-21-35-37(29-33)48(3,4)38-30-34(55(6)32-17-12-11-13-18-32)20-22-36(38)39(35)40-41(47(57)58)44(51)45(52)42(43(40)50)46(56)53-24-26-60-28-27-59-25-15-10-9-14-23-49/h7-8,11-13,16-22,29-30H,1-2,9-10,14-15,23-28H2,3-6H3,(H-,53,56,57,58)/p+1/b31-16+
InChIKeyVWIHRRFKENLPBS-WCMJOSRZSA-O
MW843.41 g/mol
LogP10.06
Rot. Bonds20

About [10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium

[10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium (PubChem CID 177102722) has the molecular formula C48H52ClF3N3O5+ and a molecular weight of 843.41 g/mol. Its IUPAC name is [10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium.

Molecular Properties

Compound Name[10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium
PubChem CID177102722
Molecular FormulaC48H52ClF3N3O5+
Molecular Weight843.41 g/mol
Exact Mass842.35
IUPAC Name[10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium
SMILESC=C/C=C(C=C)/[N+](C)=C1\C=CC2=C(c3c(F)c(C(=O)NCCOCCOCCCCCCCl)c(F)c(F)c3C(=O)O)c3ccc(N(C)c4ccccc4)cc3C(C)(C)C2=C1
InChIInChI=1S/C48H51ClF3N3O5/c1-7-16-31(8-2)54(5)33-19-21-35-37(29-33)48(3,4)38-30-34(55(6)32-17-12-11-13-18-32)20-22-36(38)39(35)40-41(47(57)58)44(51)45(52)42(43(40)50)46(56)53-24-26-60-28-27-59-25-15-10-9-14-23-49/h7-8,11-13,16-22,29-30H,1-2,9-10,14-15,23-28H2,3-6H3,(H-,53,56,57,58)/p+1/b31-16+
InChIKeyVWIHRRFKENLPBS-WCMJOSRZSA-O
XLogP10.06
TPSA91.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.41
LogP ≤ 510.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-5,5-dimethyl-7-(N-methylanilino)benzo[b][1]benzosilin-3-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium
CID 177102727
4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[10,10-dimethyl-3,6-bis(N-methylanilino)anthracen-9-ylium-9-yl]-3,5,6-trifluorobenzoic acid
CID 159558404
CID 159506299
CID 159506299
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2',7'-bis(dimethylamino)-9',9'-dimethyl-1-oxospiro[2-benzofuran-3,10'-anthracene]-5-carboxamide
CID 139208903
4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate
CID 159561416
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5-oxo-5-phosphanylacridophosphin-10-yl]-4-[5-(6-chlorohexoxy)pentylcarbamoyl]-3,5,6-trifluorobenzoic acid
CID 161262229
4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]benzoate;4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[3-(2,2,3,3,4,4-hexadeuterioazetidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4-hexadeuterioazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate
CID 158457137
[10-[2-carboxy-5-[2-[2-(5-chloropentoxy)ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 71510224
3-[[10-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-7-yl]-methylamino]propane-1-sulfonate
CID 169053353
6-[3,6-bis(azetidin-1-yl)-10,10-dimethyl-1H-anthracen-1-ylium-9-ylidene]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]cyclohexa-2,4-diene-1-carboxylate
CID 141471256
2-[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide
CID 135278090
[10-[9-[[(2-borono-5-fluorophenyl)methyl-(6-methyl-5-oxohept-6-enyl)amino]methyl]-10-[[(2-borono-5-fluorophenyl)methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]anthracen-2-yl]-7-(dimethylamino)-9,9-dimethylanthracen-2-ylidene]-dimethylazanium
CID 149423532

Frequently Asked Questions

What is the IUPAC name of [10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium?
The IUPAC name of [10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium (CID 177102722) is [10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium.
What is the SMILES notation for [10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium?
The canonical SMILES for [10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium is C=C/C=C(C=C)/[N+](C)=C1\C=CC2=C(c3c(F)c(C(=O)NCCOCCOCCCCCCCl)c(F)c(F)c3C(=O)O)c3ccc(N(C)c4ccccc4)cc3C(C)(C)C2=C1.
What is the InChIKey of [10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium?
The InChIKey is VWIHRRFKENLPBS-WCMJOSRZSA-O. The full InChI is InChI=1S/C48H51ClF3N3O5/c1-7-16-31(8-2)54(5)33-19-21-35-37(29-33)48(3,4)38-30-34(55(6)32-17-12-11-13-18-32)20-22-36(38)39(35)40-41(47(57)58)44(51)45(52)42(43(40)50)46(56)53-24-26-60-28-27-59-25-15-10-9-14-23-49/h7-8,11-13,16-22,29-30H,1-2,9-10,14-15,23-28H2,3-6H3,(H-,53,56,57,58)/p+1/b31-16+.
What are the key properties of [10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium?
[10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium has a molecular weight of 843.41 g/mol, XLogP of 10.06, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[2-carboxy-5-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-3,4,6-trifluorophenyl]-9,9-dimethyl-7-(N-methylanilino)anthracen-2-ylidene]-[(3E)-hexa-1,3,5-trien-3-yl]-methylazanium is sourced from PubChem (CID 177102722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).