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

C28H31N2S+ — CID 57401431

IUPACN,N-dimethyl-4-[(E)-2-[3-(5-phenylpentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCCCc2ccccc2)cc1
InChIInChI=1S/C28H31N2S/c1-29(2)25-19-16-24(17-20-25)18-21-28-30(26-14-8-9-15-27(26)31-28)22-10-4-7-13-23-11-5-3-6-12-23/h3,5-6,8-9,11-12,14-21H,4,7,10,13,22H2,1-2H3/q+1
InChIKeyBQKIBOLMIDESIW-UHFFFAOYSA-N
MW427.64 g/mol
LogP6.84
Rot. Bonds9

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

N,N-dimethyl-4-[(E)-2-[3-(5-phenylpentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline (PubChem CID 57401431) has the molecular formula C28H31N2S+ and a molecular weight of 427.64 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-[3-(5-phenylpentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-[3-(5-phenylpentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
PubChem CID57401431
Molecular FormulaC28H31N2S+
Molecular Weight427.64 g/mol
Exact Mass427.22
IUPAC NameN,N-dimethyl-4-[(E)-2-[3-(5-phenylpentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCCCc2ccccc2)cc1
InChIInChI=1S/C28H31N2S/c1-29(2)25-19-16-24(17-20-25)18-21-28-30(26-14-8-9-15-27(26)31-28)22-10-4-7-13-23-11-5-3-6-12-23/h3,5-6,8-9,11-12,14-21H,4,7,10,13,22H2,1-2H3/q+1
InChIKeyBQKIBOLMIDESIW-UHFFFAOYSA-N
XLogP6.84
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.64
LogP ≤ 56.84
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 N,N-dimethyl-4-[(E)-2-[3-(5-phenylpentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(E)-2-[3-(5-phenylpentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline (CID 57401431) is N,N-dimethyl-4-[(E)-2-[3-(5-phenylpentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-[3-(5-phenylpentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-[3-(5-phenylpentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline is CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCCCc2ccccc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[(E)-2-[3-(5-phenylpentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?
The InChIKey is BQKIBOLMIDESIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N2S/c1-29(2)25-19-16-24(17-20-25)18-21-28-30(26-14-8-9-15-27(26)31-28)22-10-4-7-13-23-11-5-3-6-12-23/h3,5-6,8-9,11-12,14-21H,4,7,10,13,22H2,1-2H3/q+1.
What are the key properties of N,N-dimethyl-4-[(E)-2-[3-(5-phenylpentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?
N,N-dimethyl-4-[(E)-2-[3-(5-phenylpentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline has a molecular weight of 427.64 g/mol, XLogP of 6.84, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(E)-2-[3-(5-phenylpentyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline is sourced from PubChem (CID 57401431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).