2-[(1E,3E)-4-(3,4-dihydro-2H-quinolin-1-yl)buta-1,3-dienyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium chloride

C26H25ClN2S — CID 10477958

IUPAC2-[(1E,3E)-4-(3,4-dihydro-2H-quinolin-1-yl)buta-1,3-dienyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium chloride
SMILESCC[n+]1c(/C=C/C=C/N2CCCc3ccccc32)sc2ccc3ccccc3c21.[Cl-]
InChIInChI=1S/C26H25N2S.ClH/c1-2-28-25(29-24-17-16-20-10-3-5-13-22(20)26(24)28)15-7-8-18-27-19-9-12-21-11-4-6-14-23(21)27;/h3-8,10-11,13-18H,2,9,12,19H2,1H3;1H/q+1;/p-1
InChIKeyOOWVSTOMAQDMOU-UHFFFAOYSA-M
MW433.02 g/mol
LogP3.35
Rot. Bonds4

About 2-[(1E,3E)-4-(3,4-dihydro-2H-quinolin-1-yl)buta-1,3-dienyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium chloride

2-[(1E,3E)-4-(3,4-dihydro-2H-quinolin-1-yl)buta-1,3-dienyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium chloride (PubChem CID 10477958) has the molecular formula C26H25ClN2S and a molecular weight of 433.02 g/mol. Its IUPAC name is 2-[(1E,3E)-4-(3,4-dihydro-2H-quinolin-1-yl)buta-1,3-dienyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium chloride.

Molecular Properties

Compound Name2-[(1E,3E)-4-(3,4-dihydro-2H-quinolin-1-yl)buta-1,3-dienyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium chloride
PubChem CID10477958
Molecular FormulaC26H25ClN2S
Molecular Weight433.02 g/mol
Exact Mass432.14
IUPAC Name2-[(1E,3E)-4-(3,4-dihydro-2H-quinolin-1-yl)buta-1,3-dienyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium chloride
SMILESCC[n+]1c(/C=C/C=C/N2CCCc3ccccc32)sc2ccc3ccccc3c21.[Cl-]
InChIInChI=1S/C26H25N2S.ClH/c1-2-28-25(29-24-17-16-20-10-3-5-13-22(20)26(24)28)15-7-8-18-27-19-9-12-21-11-4-6-14-23(21)27;/h3-8,10-11,13-18H,2,9,12,19H2,1H3;1H/q+1;/p-1
InChIKeyOOWVSTOMAQDMOU-UHFFFAOYSA-M
XLogP3.35
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.02
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-4-(3,4-dihydro-2H-quinolin-1-yl)buta-1,3-dienyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium chloride?
The IUPAC name of 2-[(1E,3E)-4-(3,4-dihydro-2H-quinolin-1-yl)buta-1,3-dienyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium chloride (CID 10477958) is 2-[(1E,3E)-4-(3,4-dihydro-2H-quinolin-1-yl)buta-1,3-dienyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium chloride.
What is the SMILES notation for 2-[(1E,3E)-4-(3,4-dihydro-2H-quinolin-1-yl)buta-1,3-dienyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium chloride?
The canonical SMILES for 2-[(1E,3E)-4-(3,4-dihydro-2H-quinolin-1-yl)buta-1,3-dienyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium chloride is CC[n+]1c(/C=C/C=C/N2CCCc3ccccc32)sc2ccc3ccccc3c21.[Cl-].
What is the InChIKey of 2-[(1E,3E)-4-(3,4-dihydro-2H-quinolin-1-yl)buta-1,3-dienyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium chloride?
The InChIKey is OOWVSTOMAQDMOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25N2S.ClH/c1-2-28-25(29-24-17-16-20-10-3-5-13-22(20)26(24)28)15-7-8-18-27-19-9-12-21-11-4-6-14-23(21)27;/h3-8,10-11,13-18H,2,9,12,19H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-[(1E,3E)-4-(3,4-dihydro-2H-quinolin-1-yl)buta-1,3-dienyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium chloride?
2-[(1E,3E)-4-(3,4-dihydro-2H-quinolin-1-yl)buta-1,3-dienyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium chloride has a molecular weight of 433.02 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-4-(3,4-dihydro-2H-quinolin-1-yl)buta-1,3-dienyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium chloride is sourced from PubChem (CID 10477958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).