methyl-[3-[2-[4-[methyl-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]amino]phenyl]ethenyl]hexa-1,3,5-trienyl]azanium

C26H31N3S2+2 — CID 163477655

About methyl-[3-[2-[4-[methyl-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]amino]phenyl]ethenyl]hexa-1,3,5-trienyl]azanium

methyl-[3-[2-[4-[methyl-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]amino]phenyl]ethenyl]hexa-1,3,5-trienyl]azanium (PubChem CID 163477655) has the molecular formula C26H31N3S2+2 and a molecular weight of 449.69 g/mol. Its IUPAC name is methyl-[3-[2-[4-[methyl-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]amino]phenyl]ethenyl]hexa-1,3,5-trienyl]azanium.

Molecular Properties

• Compound Name: methyl-[3-[2-[4-[methyl-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]amino]phenyl]ethenyl]hexa-1,3,5-trienyl]azanium
• PubChem CID: 163477655
• Molecular Formula: C26H31N3S2+2
• Molecular Weight: 449.69 g/mol
• Exact Mass: 449.19
• IUPAC Name: methyl-[3-[2-[4-[methyl-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]amino]phenyl]ethenyl]hexa-1,3,5-trienyl]azanium
• SMILES: C=CC=C(C=C[NH2+]C)C=Cc1ccc(N(C)CCSc2sc3ccccc3[n+]2C)cc1
• InChI: InChI=1S/C26H30N3S2/c1-5-8-21(17-18-27-2)11-12-22-13-15-23(16-14-22)28(3)19-20-30-26-29(4)24-9-6-7-10-25(24)31-26/h5-18,27H,1,19-20H2,2-4H3/q+1/p+1
• InChIKey: CBVCEKATSBYYAQ-UHFFFAOYSA-O
• XLogP: 4.79
• TPSA: 23.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.69
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl-[3-[2-[4-[methyl-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]amino]phenyl]ethenyl]hexa-1,3,5-trienyl]azanium?

The IUPAC name of methyl-[3-[2-[4-[methyl-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]amino]phenyl]ethenyl]hexa-1,3,5-trienyl]azanium (CID 163477655) is methyl-[3-[2-[4-[methyl-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]amino]phenyl]ethenyl]hexa-1,3,5-trienyl]azanium.

What is the SMILES notation for methyl-[3-[2-[4-[methyl-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]amino]phenyl]ethenyl]hexa-1,3,5-trienyl]azanium?

The canonical SMILES for methyl-[3-[2-[4-[methyl-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]amino]phenyl]ethenyl]hexa-1,3,5-trienyl]azanium is C=CC=C(C=C[NH2+]C)C=Cc1ccc(N(C)CCSc2sc3ccccc3[n+]2C)cc1.

What is the InChIKey of methyl-[3-[2-[4-[methyl-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]amino]phenyl]ethenyl]hexa-1,3,5-trienyl]azanium?

The InChIKey is CBVCEKATSBYYAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H30N3S2/c1-5-8-21(17-18-27-2)11-12-22-13-15-23(16-14-22)28(3)19-20-30-26-29(4)24-9-6-7-10-25(24)31-26/h5-18,27H,1,19-20H2,2-4H3/q+1/p+1.

What are the key properties of methyl-[3-[2-[4-[methyl-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]amino]phenyl]ethenyl]hexa-1,3,5-trienyl]azanium?

methyl-[3-[2-[4-[methyl-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]amino]phenyl]ethenyl]hexa-1,3,5-trienyl]azanium has a molecular weight of 449.69 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[3-[2-[4-[methyl-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)sulfanyl]ethyl]amino]phenyl]ethenyl]hexa-1,3,5-trienyl]azanium is sourced from PubChem (CID 163477655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).