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

C27H29N2OS+ — CID 57401430

IUPACN,N-dimethyl-4-[(E)-2-[3-(3-phenylmethoxypropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCOCc2ccccc2)cc1
InChIInChI=1S/C27H29N2OS/c1-28(2)24-16-13-22(14-17-24)15-18-27-29(25-11-6-7-12-26(25)31-27)19-8-20-30-21-23-9-4-3-5-10-23/h3-7,9-18H,8,19-21H2,1-2H3/q+1
InChIKeyJTCFVAYZYJTECF-UHFFFAOYSA-N
MW429.61 g/mol
LogP6.03
Rot. Bonds9

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

N,N-dimethyl-4-[(E)-2-[3-(3-phenylmethoxypropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline (PubChem CID 57401430) has the molecular formula C27H29N2OS+ and a molecular weight of 429.61 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-[3-(3-phenylmethoxypropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-[3-(3-phenylmethoxypropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
PubChem CID57401430
Molecular FormulaC27H29N2OS+
Molecular Weight429.61 g/mol
Exact Mass429.20
IUPAC NameN,N-dimethyl-4-[(E)-2-[3-(3-phenylmethoxypropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCOCc2ccccc2)cc1
InChIInChI=1S/C27H29N2OS/c1-28(2)24-16-13-22(14-17-24)15-18-27-29(25-11-6-7-12-26(25)31-27)19-8-20-30-21-23-9-4-3-5-10-23/h3-7,9-18H,8,19-21H2,1-2H3/q+1
InChIKeyJTCFVAYZYJTECF-UHFFFAOYSA-N
XLogP6.03
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 56.03
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-(3-phenylmethoxypropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(E)-2-[3-(3-phenylmethoxypropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline (CID 57401430) is N,N-dimethyl-4-[(E)-2-[3-(3-phenylmethoxypropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-[3-(3-phenylmethoxypropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-[3-(3-phenylmethoxypropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline is CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCOCc2ccccc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[(E)-2-[3-(3-phenylmethoxypropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?
The InChIKey is JTCFVAYZYJTECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N2OS/c1-28(2)24-16-13-22(14-17-24)15-18-27-29(25-11-6-7-12-26(25)31-27)19-8-20-30-21-23-9-4-3-5-10-23/h3-7,9-18H,8,19-21H2,1-2H3/q+1.
What are the key properties of N,N-dimethyl-4-[(E)-2-[3-(3-phenylmethoxypropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline?
N,N-dimethyl-4-[(E)-2-[3-(3-phenylmethoxypropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline has a molecular weight of 429.61 g/mol, XLogP of 6.03, 9 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-(3-phenylmethoxypropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]aniline is sourced from PubChem (CID 57401430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).