N,N-dimethyl-4-[(E)-2-[3-(5-phenoxypentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline

C28H31N2OS+ — CID 57401432

IUPACN,N-dimethyl-4-[(E)-2-[3-(5-phenoxypentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCCCOc2ccccc2)cc1
InChIInChI=1S/C28H31N2OS/c1-29(2)24-18-15-23(16-19-24)17-20-28-30(26-13-7-8-14-27(26)32-28)21-9-4-10-22-31-25-11-5-3-6-12-25/h3,5-8,11-20H,4,9-10,21-22H2,1-2H3/q+1
InChIKeyCOIRPLYNDMZFNN-UHFFFAOYSA-N
MW443.64 g/mol
LogP6.67
Rot. Bonds10

About N,N-dimethyl-4-[(E)-2-[3-(5-phenoxypentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline

N,N-dimethyl-4-[(E)-2-[3-(5-phenoxypentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline (PubChem CID 57401432) has the molecular formula C28H31N2OS+ and a molecular weight of 443.64 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-[3-(5-phenoxypentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-[3-(5-phenoxypentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
PubChem CID57401432
Molecular FormulaC28H31N2OS+
Molecular Weight443.64 g/mol
Exact Mass443.22
IUPAC NameN,N-dimethyl-4-[(E)-2-[3-(5-phenoxypentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCCCOc2ccccc2)cc1
InChIInChI=1S/C28H31N2OS/c1-29(2)24-18-15-23(16-19-24)17-20-28-30(26-13-7-8-14-27(26)32-28)21-9-4-10-22-31-25-11-5-3-6-12-25/h3,5-8,11-20H,4,9-10,21-22H2,1-2H3/q+1
InChIKeyCOIRPLYNDMZFNN-UHFFFAOYSA-N
XLogP6.67
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.64
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N,N-dimethyl-4-[(E)-2-[3-(5-phenoxypentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(E)-2-[3-(5-phenoxypentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline (CID 57401432) is N,N-dimethyl-4-[(E)-2-[3-(5-phenoxypentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-[3-(5-phenoxypentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-[3-(5-phenoxypentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline is CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCCCOc2ccccc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[(E)-2-[3-(5-phenoxypentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?
The InChIKey is COIRPLYNDMZFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N2OS/c1-29(2)24-18-15-23(16-19-24)17-20-28-30(26-13-7-8-14-27(26)32-28)21-9-4-10-22-31-25-11-5-3-6-12-25/h3,5-8,11-20H,4,9-10,21-22H2,1-2H3/q+1.
What are the key properties of N,N-dimethyl-4-[(E)-2-[3-(5-phenoxypentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?
N,N-dimethyl-4-[(E)-2-[3-(5-phenoxypentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline has a molecular weight of 443.64 g/mol, XLogP of 6.67, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(E)-2-[3-(5-phenoxypentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline is sourced from PubChem (CID 57401432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).