3-methyl-2-[(E)-2-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-1,3-benzothiazol-3-ium

C38H38N2O4S2+2 — CID 58916016

IUPAC3-methyl-2-[(E)-2-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-1,3-benzothiazol-3-ium
SMILESC[n+]1c(/C=C/c2ccc(OCCOCCOCCOc3ccc(/C=C/c4sc5ccccc5[n+]4C)cc3)cc2)sc2ccccc21
InChIInChI=1S/C38H38N2O4S2/c1-39-33-7-3-5-9-35(33)45-37(39)21-15-29-11-17-31(18-12-29)43-27-25-41-23-24-42-26-28-44-32-19-13-30(14-20-32)16-22-38-40(2)34-8-4-6-10-36(34)46-38/h3-22H,23-28H2,1-2H3/q+2/b21-15+,22-16+
InChIKeyYYGIWFAKDJBTDN-YHARCJFQSA-N
MW650.87 g/mol
LogP7.60
Rot. Bonds15

About 3-methyl-2-[(E)-2-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-1,3-benzothiazol-3-ium

3-methyl-2-[(E)-2-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-1,3-benzothiazol-3-ium (PubChem CID 58916016) has the molecular formula C38H38N2O4S2+2 and a molecular weight of 650.87 g/mol. Its IUPAC name is 3-methyl-2-[(E)-2-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-methyl-2-[(E)-2-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-1,3-benzothiazol-3-ium
PubChem CID58916016
Molecular FormulaC38H38N2O4S2+2
Molecular Weight650.87 g/mol
Exact Mass650.23
IUPAC Name3-methyl-2-[(E)-2-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-1,3-benzothiazol-3-ium
SMILESC[n+]1c(/C=C/c2ccc(OCCOCCOCCOc3ccc(/C=C/c4sc5ccccc5[n+]4C)cc3)cc2)sc2ccccc21
InChIInChI=1S/C38H38N2O4S2/c1-39-33-7-3-5-9-35(33)45-37(39)21-15-29-11-17-31(18-12-29)43-27-25-41-23-24-42-26-28-44-32-19-13-30(14-20-32)16-22-38-40(2)34-8-4-6-10-36(34)46-38/h3-22H,23-28H2,1-2H3/q+2/b21-15+,22-16+
InChIKeyYYGIWFAKDJBTDN-YHARCJFQSA-N
XLogP7.60
TPSA44.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.87
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-methyl-2-[(E)-2-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-1,3-benzothiazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(E)-2-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-1,3-benzothiazol-3-ium?
The IUPAC name of 3-methyl-2-[(E)-2-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-1,3-benzothiazol-3-ium (CID 58916016) is 3-methyl-2-[(E)-2-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-methyl-2-[(E)-2-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-methyl-2-[(E)-2-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-1,3-benzothiazol-3-ium is C[n+]1c(/C=C/c2ccc(OCCOCCOCCOc3ccc(/C=C/c4sc5ccccc5[n+]4C)cc3)cc2)sc2ccccc21.
What is the InChIKey of 3-methyl-2-[(E)-2-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-1,3-benzothiazol-3-ium?
The InChIKey is YYGIWFAKDJBTDN-YHARCJFQSA-N. The full InChI is InChI=1S/C38H38N2O4S2/c1-39-33-7-3-5-9-35(33)45-37(39)21-15-29-11-17-31(18-12-29)43-27-25-41-23-24-42-26-28-44-32-19-13-30(14-20-32)16-22-38-40(2)34-8-4-6-10-36(34)46-38/h3-22H,23-28H2,1-2H3/q+2/b21-15+,22-16+.
What are the key properties of 3-methyl-2-[(E)-2-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-1,3-benzothiazol-3-ium?
3-methyl-2-[(E)-2-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-1,3-benzothiazol-3-ium has a molecular weight of 650.87 g/mol, XLogP of 7.60, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(E)-2-[4-[2-[2-[2-[4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]ethenyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 58916016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).