3-[6-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]hexyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine

C38H40N4O2S2+2 — CID 3415899

IUPAC3-[6-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]hexyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine
SMILESCOc1ccc(-c2csc(Nc3ccccc3)[n+]2CCCCCC[n+]2c(-c3ccc(OC)cc3)csc2Nc2ccccc2)cc1
InChIInChI=1S/C38H38N4O2S2/c1-43-33-21-17-29(18-22-33)35-27-45-37(39-31-13-7-5-8-14-31)41(35)25-11-3-4-12-26-42-36(30-19-23-34(44-2)24-20-30)28-46-38(42)40-32-15-9-6-10-16-32/h5-10,13-24,27-28H,3-4,11-12,25-26H2,1-2H3/p+2
InChIKeyUATKZMTXZPBRRK-UHFFFAOYSA-P
MW648.90 g/mol
LogP9.48
Rot. Bonds15

About 3-[6-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]hexyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine

3-[6-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]hexyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine (PubChem CID 3415899) has the molecular formula C38H40N4O2S2+2 and a molecular weight of 648.90 g/mol. Its IUPAC name is 3-[6-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]hexyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine.

Molecular Properties

Compound Name3-[6-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]hexyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine
PubChem CID3415899
Molecular FormulaC38H40N4O2S2+2
Molecular Weight648.90 g/mol
Exact Mass648.26
IUPAC Name3-[6-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]hexyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine
SMILESCOc1ccc(-c2csc(Nc3ccccc3)[n+]2CCCCCC[n+]2c(-c3ccc(OC)cc3)csc2Nc2ccccc2)cc1
InChIInChI=1S/C38H38N4O2S2/c1-43-33-21-17-29(18-22-33)35-27-45-37(39-31-13-7-5-8-14-31)41(35)25-11-3-4-12-26-42-36(30-19-23-34(44-2)24-20-30)28-46-38(42)40-32-15-9-6-10-16-32/h5-10,13-24,27-28H,3-4,11-12,25-26H2,1-2H3/p+2
InChIKeyUATKZMTXZPBRRK-UHFFFAOYSA-P
XLogP9.48
TPSA50.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.90
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_D(8)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[6-(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)hexyl]-N,4-diphenyl-1,3-thiazol-3-ium-2-amine
CID 3415898
2-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]-1-(4-nitrophenyl)ethanol
CID 4560457
3-ethyl-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide
CID 45125449
4-(4-methoxyphenyl)-1-[6-[4-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium-1-yl]hexyl]-2,6-diphenylpyridin-1-ium diperchlorate
CID 13185032
4-(4-methoxyphenyl)-N,3-bis(3-methylphenyl)-1,3-thiazol-3-ium-2-amine bromide
CID 45125440
N-(4-methoxyphenyl)-4-phenylaniline
CID 57004376
5-(4-methoxyphenyl)-4-methyl-N-phenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
CID 23276031
N-(3-bromophenyl)-4-phenyl-3-prop-2-enyl-1,3-thiazol-3-ium-2-amine bromide
CID 45125415
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-N-phenyl-1,3-thiazol-2-amine
CID 112783621
1-[4-(4-methoxyphenyl)phenyl]-2,4,6-triphenyl-3,5-bis(4-phenylphenyl)benzene
CID 138981847
6-anilino-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]pyrimidine-4-carboxamide
CID 167880403
4-methoxy-N-[(4-phenylthiophen-2-yl)methyl]aniline
CID 61019202

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]hexyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine?
The IUPAC name of 3-[6-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]hexyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine (CID 3415899) is 3-[6-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]hexyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine.
What is the SMILES notation for 3-[6-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]hexyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine?
The canonical SMILES for 3-[6-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]hexyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine is COc1ccc(-c2csc(Nc3ccccc3)[n+]2CCCCCC[n+]2c(-c3ccc(OC)cc3)csc2Nc2ccccc2)cc1.
What is the InChIKey of 3-[6-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]hexyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine?
The InChIKey is UATKZMTXZPBRRK-UHFFFAOYSA-P. The full InChI is InChI=1S/C38H38N4O2S2/c1-43-33-21-17-29(18-22-33)35-27-45-37(39-31-13-7-5-8-14-31)41(35)25-11-3-4-12-26-42-36(30-19-23-34(44-2)24-20-30)28-46-38(42)40-32-15-9-6-10-16-32/h5-10,13-24,27-28H,3-4,11-12,25-26H2,1-2H3/p+2.
What are the key properties of 3-[6-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]hexyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine?
3-[6-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]hexyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine has a molecular weight of 648.90 g/mol, XLogP of 9.48, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-anilino-4-(4-methoxyphenyl)-1,3-thiazol-3-ium-3-yl]hexyl]-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine is sourced from PubChem (CID 3415899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).