N,N-dimethyl-4-[(1-methyl-2-phenylindeno[1,2-d][1,3]thiazol-1-ium-4-ylidene)methyl]aniline

C26H23N2S+ — CID 3711740

IUPACN,N-dimethyl-4-[(1-methyl-2-phenylindeno[1,2-d][1,3]thiazol-1-ium-4-ylidene)methyl]aniline
SMILESCN(C)c1ccc(C=C2c3ccccc3-c3c2sc(-c2ccccc2)[n+]3C)cc1
InChIInChI=1S/C26H23N2S/c1-27(2)20-15-13-18(14-16-20)17-23-21-11-7-8-12-22(21)24-25(23)29-26(28(24)3)19-9-5-4-6-10-19/h4-17H,1-3H3/q+1
InChIKeyLJAIMYDIQZEPCO-UHFFFAOYSA-N
MW395.55 g/mol
LogP5.87
Rot. Bonds3

About N,N-dimethyl-4-[(1-methyl-2-phenylindeno[1,2-d][1,3]thiazol-1-ium-4-ylidene)methyl]aniline

N,N-dimethyl-4-[(1-methyl-2-phenylindeno[1,2-d][1,3]thiazol-1-ium-4-ylidene)methyl]aniline (PubChem CID 3711740) has the molecular formula C26H23N2S+ and a molecular weight of 395.55 g/mol. Its IUPAC name is N,N-dimethyl-4-[(1-methyl-2-phenylindeno[1,2-d][1,3]thiazol-1-ium-4-ylidene)methyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(1-methyl-2-phenylindeno[1,2-d][1,3]thiazol-1-ium-4-ylidene)methyl]aniline
PubChem CID3711740
Molecular FormulaC26H23N2S+
Molecular Weight395.55 g/mol
Exact Mass395.16
IUPAC NameN,N-dimethyl-4-[(1-methyl-2-phenylindeno[1,2-d][1,3]thiazol-1-ium-4-ylidene)methyl]aniline
SMILESCN(C)c1ccc(C=C2c3ccccc3-c3c2sc(-c2ccccc2)[n+]3C)cc1
InChIInChI=1S/C26H23N2S/c1-27(2)20-15-13-18(14-16-20)17-23-21-11-7-8-12-22(21)24-25(23)29-26(28(24)3)19-9-5-4-6-10-19/h4-17H,1-3H3/q+1
InChIKeyLJAIMYDIQZEPCO-UHFFFAOYSA-N
XLogP5.87
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

ethyl (4E)-2-amino-4-[[4-(dimethylamino)phenyl]methylidene]indeno[2,1-b]thiophene-1-carboxylate
CID 101459588
4-[(Z)-(2-chloroinden-1-ylidene)methyl]-N,N-dimethylaniline
CID 53315278
N,N-dimethyl-4-[(1-methyl-2,4-diphenyl-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-ylidene)methyl]aniline perchlorate
CID 140516216
4-(dimethylamino)benzaldehyde;4-phenylbenzaldehyde
CID 19981020
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
5-[2-[4-(dimethylamino)phenyl]ethenyl]-2-phenylimidazol-4-one
CID 68756462
N-[(9Z)-9-[[4-(dimethylamino)phenyl]methylidene]fluoren-2-yl]acetamide
CID 92531904
4-[[4-(dimethylamino)phenyl]methylidene]-2-(2-methylphenyl)isoquinoline-1,3-dione
CID 30592115
4-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline
CID 58659961
N,N-dimethyl-4-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)aniline
CID 58659886
N,N-dimethylaniline;nickel
CID 158294400
4-[(Z)-2,3-dihydroinden-1-ylidenemethyl]-N,N-dimethylaniline
CID 6508665

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(1-methyl-2-phenylindeno[1,2-d][1,3]thiazol-1-ium-4-ylidene)methyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(1-methyl-2-phenylindeno[1,2-d][1,3]thiazol-1-ium-4-ylidene)methyl]aniline (CID 3711740) is N,N-dimethyl-4-[(1-methyl-2-phenylindeno[1,2-d][1,3]thiazol-1-ium-4-ylidene)methyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(1-methyl-2-phenylindeno[1,2-d][1,3]thiazol-1-ium-4-ylidene)methyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(1-methyl-2-phenylindeno[1,2-d][1,3]thiazol-1-ium-4-ylidene)methyl]aniline is CN(C)c1ccc(C=C2c3ccccc3-c3c2sc(-c2ccccc2)[n+]3C)cc1.
What is the InChIKey of N,N-dimethyl-4-[(1-methyl-2-phenylindeno[1,2-d][1,3]thiazol-1-ium-4-ylidene)methyl]aniline?
The InChIKey is LJAIMYDIQZEPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N2S/c1-27(2)20-15-13-18(14-16-20)17-23-21-11-7-8-12-22(21)24-25(23)29-26(28(24)3)19-9-5-4-6-10-19/h4-17H,1-3H3/q+1.
What are the key properties of N,N-dimethyl-4-[(1-methyl-2-phenylindeno[1,2-d][1,3]thiazol-1-ium-4-ylidene)methyl]aniline?
N,N-dimethyl-4-[(1-methyl-2-phenylindeno[1,2-d][1,3]thiazol-1-ium-4-ylidene)methyl]aniline has a molecular weight of 395.55 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(1-methyl-2-phenylindeno[1,2-d][1,3]thiazol-1-ium-4-ylidene)methyl]aniline is sourced from PubChem (CID 3711740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).