4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine

C29H30N5S+ — CID 58910537

IUPAC4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2nc(-c3ccc(-[n+]4ccn(-c5ccccc5)c4)cc3)cs2)c(C)c1
InChIInChI=1S/C29H30N5S/c1-4-32(5-2)26-15-16-27(22(3)19-26)30-29-31-28(20-35-29)23-11-13-25(14-12-23)34-18-17-33(21-34)24-9-7-6-8-10-24/h6-21H,4-5H2,1-3H3,(H,30,31)/q+1
InChIKeyQSJWXVYOAJLNSC-UHFFFAOYSA-N
MW480.66 g/mol
LogP6.78
Rot. Bonds8

About 4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine

4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine (PubChem CID 58910537) has the molecular formula C29H30N5S+ and a molecular weight of 480.66 g/mol. Its IUPAC name is 4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine
PubChem CID58910537
Molecular FormulaC29H30N5S+
Molecular Weight480.66 g/mol
Exact Mass480.22
IUPAC Name4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2nc(-c3ccc(-[n+]4ccn(-c5ccccc5)c4)cc3)cs2)c(C)c1
InChIInChI=1S/C29H30N5S/c1-4-32(5-2)26-15-16-27(22(3)19-26)30-29-31-28(20-35-29)23-11-13-25(14-12-23)34-18-17-33(21-34)24-9-7-6-8-10-24/h6-21H,4-5H2,1-3H3,(H,30,31)/q+1
InChIKeyQSJWXVYOAJLNSC-UHFFFAOYSA-N
XLogP6.78
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-(diethylamino)phenyl]-N-naphthalen-1-yl-1,3-thiazol-2-amine
CID 134126798
1-N,1-N-diethyl-4-methyl-3-N-[4-[6-(4-methylimidazol-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]benzene-1,3-diamine
CID 58910659
1-[4-[2-[4-[ethyl(2-methoxyethyl)amino]-2-methylanilino]-1,3-thiazol-4-yl]phenyl]-1,2,4-triazole-3-carboxamide
CID 59429774
N,N-diethyl-4-(2-hydrazinyl-1,3-thiazol-4-yl)aniline
CID 7148397
3-N-ethyl-3-N,4,6-trimethyl-1-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,3-diamine
CID 58910975
1-N,4-dimethyl-3-N-[4-[4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-yl]-1-N-propylbenzene-1,3-diamine
CID 58910697
1-N-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]-4-N-phenyl-4-N-propan-2-ylbenzene-1,4-diamine
CID 58910581
N-(3,5-dichlorophenyl)-4-[4-(diethylamino)phenyl]-1,3-thiazol-2-amine
CID 59429719
3-N,3-N-diethyl-1-N-[4-(6-imidazol-1-yl-3-pyridinyl)-1,3-thiazol-2-yl]-4,6-dimethylbenzene-1,3-diamine
CID 58910762
N-(2,4-dimethylphenyl)-4-naphthalen-2-yl-1,3-thiazol-2-amine
CID 2132345
2-[4-(diethylamino)-2-methylanilino]-4-phenyl-1H-pyrimidin-6-one
CID 136779229
1-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-N,4-N-diethylbenzene-1,4-diamine;hydrobromide
CID 2877699

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine?
The IUPAC name of 4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine (CID 58910537) is 4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine is CCN(CC)c1ccc(Nc2nc(-c3ccc(-[n+]4ccn(-c5ccccc5)c4)cc3)cs2)c(C)c1.
What is the InChIKey of 4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine?
The InChIKey is QSJWXVYOAJLNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N5S/c1-4-32(5-2)26-15-16-27(22(3)19-26)30-29-31-28(20-35-29)23-11-13-25(14-12-23)34-18-17-33(21-34)24-9-7-6-8-10-24/h6-21H,4-5H2,1-3H3,(H,30,31)/q+1.
What are the key properties of 4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine?
4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine has a molecular weight of 480.66 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-2-methyl-1-N-[4-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 58910537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).