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

C48H50ClF3N3O5+ — CID 159558404

IUPAC4-[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
SMILESCN(c1ccccc1)c1ccc2c(c1)C(C)(C)c1cc(N(C)c3ccccc3)ccc1[C+]2c1c(F)c(C(=O)NCCOCCOCCCCCCCl)c(F)c(F)c1C(=O)O
InChIInChI=1S/C48H49ClF3N3O5/c1-48(2)37-29-33(54(3)31-15-9-7-10-16-31)19-21-35(37)39(36-22-20-34(30-38(36)48)55(4)32-17-11-8-12-18-32)40-41(47(57)58)44(51)45(52)42(43(40)50)46(56)53-24-26-60-28-27-59-25-14-6-5-13-23-49/h7-12,15-22,29-30H,5-6,13-14,23-28H2,1-4H3,(H-,53,56,57,58)/p+1
InChIKeyMGHDFRHRBOIJIJ-UHFFFAOYSA-O
MW841.39 g/mol
LogP10.56
Rot. Bonds19

About 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

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 (PubChem CID 159558404) has the molecular formula C48H50ClF3N3O5+ and a molecular weight of 841.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID159558404
Molecular FormulaC48H50ClF3N3O5+
Molecular Weight841.39 g/mol
Exact Mass840.34
IUPAC Name4-[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
SMILESCN(c1ccccc1)c1ccc2c(c1)C(C)(C)c1cc(N(C)c3ccccc3)ccc1[C+]2c1c(F)c(C(=O)NCCOCCOCCCCCCCl)c(F)c(F)c1C(=O)O
InChIInChI=1S/C48H49ClF3N3O5/c1-48(2)37-29-33(54(3)31-15-9-7-10-16-31)19-21-35(37)39(36-22-20-34(30-38(36)48)55(4)32-17-11-8-12-18-32)40-41(47(57)58)44(51)45(52)42(43(40)50)46(56)53-24-26-60-28-27-59-25-14-6-5-13-23-49/h7-12,15-22,29-30H,5-6,13-14,23-28H2,1-4H3,(H-,53,56,57,58)/p+1
InChIKeyMGHDFRHRBOIJIJ-UHFFFAOYSA-O
XLogP10.56
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.39
LogP ≤ 510.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

CID 159506299
CID 159506299
[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
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
[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
N-[2-[2-(7-chloroheptoxy)ethoxy]ethyl]-6-(dimethylamino)naphthalene-2-carboxamide
CID 102440670
(2S)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methyl-2-phenylpropanamide
CID 129057530
2-[3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]acetamide
CID 135278090
1-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3-(3-methyl-1,1-diphenylbutan-2-yl)urea
CID 75972519
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-(dimethylamino)acetamide
CID 170368379
N-[2-[2-(2-chloroethoxy)ethoxy]ethyl]benzamide
CID 126723293
2-[2-(2-methoxyethoxy)ethylcarbamoyl]-3,6-dimethylbenzoic acid
CID 103429010
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3',6'-bis(diethylamino)-2-(dimethylsulfamoyl)-1-oxospiro[isoindole-3,9'-xanthene]-5-carboxamide
CID 146671491

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(c1ccccc1)c1ccc2c(c1)C(C)(C)c1cc(N(C)c3ccccc3)ccc1[C+]2c1c(F)c(C(=O)NCCOCCOCCCCCCCl)c(F)c(F)c1C(=O)O.
What is the InChIKey of 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?
The InChIKey is MGHDFRHRBOIJIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H49ClF3N3O5/c1-48(2)37-29-33(54(3)31-15-9-7-10-16-31)19-21-35(37)39(36-22-20-34(30-38(36)48)55(4)32-17-11-8-12-18-32)40-41(47(57)58)44(51)45(52)42(43(40)50)46(56)53-24-26-60-28-27-59-25-14-6-5-13-23-49/h7-12,15-22,29-30H,5-6,13-14,23-28H2,1-4H3,(H-,53,56,57,58)/p+1.
What are the key properties of 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?
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 has a molecular weight of 841.39 g/mol, XLogP of 10.56, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159558404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).