4-[(E)-2-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline

C21H31N2S+ — CID 10116101

IUPAC4-[(E)-2-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCCCCCCC[n+]1c(C)csc1/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C21H31N2S/c1-5-6-7-8-9-16-23-18(2)17-24-21(23)15-12-19-10-13-20(14-11-19)22(3)4/h10-15,17H,5-9,16H2,1-4H3/q+1
InChIKeyLVVFRFUOQWHWEA-UHFFFAOYSA-N
MW343.56 g/mol
LogP5.55
Rot. Bonds9

About 4-[(E)-2-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline

4-[(E)-2-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline (PubChem CID 10116101) has the molecular formula C21H31N2S+ and a molecular weight of 343.56 g/mol. Its IUPAC name is 4-[(E)-2-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-2-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
PubChem CID10116101
Molecular FormulaC21H31N2S+
Molecular Weight343.56 g/mol
Exact Mass343.22
IUPAC Name4-[(E)-2-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCCCCCCC[n+]1c(C)csc1/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C21H31N2S/c1-5-6-7-8-9-16-23-18(2)17-24-21(23)15-12-19-10-13-20(14-11-19)22(3)4/h10-15,17H,5-9,16H2,1-4H3/q+1
InChIKeyLVVFRFUOQWHWEA-UHFFFAOYSA-N
XLogP5.55
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.56
LogP ≤ 55.55
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(E)-2-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline (CID 10116101) is 4-[(E)-2-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(E)-2-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(E)-2-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline is CCCCCCC[n+]1c(C)csc1/C=C/c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[(E)-2-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The InChIKey is LVVFRFUOQWHWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N2S/c1-5-6-7-8-9-16-23-18(2)17-24-21(23)15-12-19-10-13-20(14-11-19)22(3)4/h10-15,17H,5-9,16H2,1-4H3/q+1.
What are the key properties of 4-[(E)-2-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?
4-[(E)-2-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline has a molecular weight of 343.56 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 10116101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).