(2Z)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2-[(2E,4E,6E)-7-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2H-1,3-benzothiazol-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazole

C37H50N4S2+2 — CID 158354244

IUPAC(2Z)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2-[(2E,4E,6E)-7-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2H-1,3-benzothiazol-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazole
SMILESC[N+]1(CCCN2/C(=C/C=C/C=C/C=C/C3Sc4ccccc4N3CCC[N+]3(C)CCCC3)Sc3ccccc32)CCCC1
InChIInChI=1S/C37H50N4S2/c1-40(26-12-13-27-40)30-16-24-38-32-18-8-10-20-34(32)42-36(38)22-6-4-3-5-7-23-37-39(33-19-9-11-21-35(33)43-37)25-17-31-41(2)28-14-15-29-41/h3-11,18-23,36H,12-17,24-31H2,1-2H3/q+2/b4-3+,7-5+,22-6+,37-23-
InChIKeyGSRKXXNWYADAKS-SXGPXCLBSA-N
MW614.97 g/mol
LogP8.31
Rot. Bonds12

About (2Z)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2-[(2E,4E,6E)-7-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2H-1,3-benzothiazol-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazole

(2Z)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2-[(2E,4E,6E)-7-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2H-1,3-benzothiazol-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazole (PubChem CID 158354244) has the molecular formula C37H50N4S2+2 and a molecular weight of 614.97 g/mol. Its IUPAC name is (2Z)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2-[(2E,4E,6E)-7-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2H-1,3-benzothiazol-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2-[(2E,4E,6E)-7-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2H-1,3-benzothiazol-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazole
PubChem CID158354244
Molecular FormulaC37H50N4S2+2
Molecular Weight614.97 g/mol
Exact Mass614.35
IUPAC Name(2Z)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2-[(2E,4E,6E)-7-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2H-1,3-benzothiazol-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazole
SMILESC[N+]1(CCCN2/C(=C/C=C/C=C/C=C/C3Sc4ccccc4N3CCC[N+]3(C)CCCC3)Sc3ccccc32)CCCC1
InChIInChI=1S/C37H50N4S2/c1-40(26-12-13-27-40)30-16-24-38-32-18-8-10-20-34(32)42-36(38)22-6-4-3-5-7-23-37-39(33-19-9-11-21-35(33)43-37)25-17-31-41(2)28-14-15-29-41/h3-11,18-23,36H,12-17,24-31H2,1-2H3/q+2/b4-3+,7-5+,22-6+,37-23-
InChIKeyGSRKXXNWYADAKS-SXGPXCLBSA-N
XLogP8.31
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.97
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2Z)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2-[(2E,4E,6E)-7-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2H-1,3-benzothiazol-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2-[(2E,4E,6E)-7-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2H-1,3-benzothiazol-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazole?
The IUPAC name of (2Z)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2-[(2E,4E,6E)-7-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2H-1,3-benzothiazol-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazole (CID 158354244) is (2Z)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2-[(2E,4E,6E)-7-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2H-1,3-benzothiazol-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazole.
What is the SMILES notation for (2Z)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2-[(2E,4E,6E)-7-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2H-1,3-benzothiazol-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazole?
The canonical SMILES for (2Z)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2-[(2E,4E,6E)-7-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2H-1,3-benzothiazol-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazole is C[N+]1(CCCN2/C(=C/C=C/C=C/C=C/C3Sc4ccccc4N3CCC[N+]3(C)CCCC3)Sc3ccccc32)CCCC1.
What is the InChIKey of (2Z)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2-[(2E,4E,6E)-7-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2H-1,3-benzothiazol-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazole?
The InChIKey is GSRKXXNWYADAKS-SXGPXCLBSA-N. The full InChI is InChI=1S/C37H50N4S2/c1-40(26-12-13-27-40)30-16-24-38-32-18-8-10-20-34(32)42-36(38)22-6-4-3-5-7-23-37-39(33-19-9-11-21-35(33)43-37)25-17-31-41(2)28-14-15-29-41/h3-11,18-23,36H,12-17,24-31H2,1-2H3/q+2/b4-3+,7-5+,22-6+,37-23-.
What are the key properties of (2Z)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2-[(2E,4E,6E)-7-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2H-1,3-benzothiazol-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazole?
(2Z)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2-[(2E,4E,6E)-7-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2H-1,3-benzothiazol-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazole has a molecular weight of 614.97 g/mol, XLogP of 8.31, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2-[(2E,4E,6E)-7-[3-[3-(1-methylpyrrolidin-1-ium-1-yl)propyl]-2H-1,3-benzothiazol-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazole is sourced from PubChem (CID 158354244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).