4-methyl-2-[(1E,3Z,5Z)-1-(5-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)-5-(4-methyl-3-octyl-1,3-thiazol-2-ylidene)penta-1,3-dien-3-yl]-3-octyl-1,3-thiazol-3-ium

C41H67N3S3+2 — CID 46868895

IUPAC4-methyl-2-[(1E,3Z,5Z)-1-(5-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)-5-(4-methyl-3-octyl-1,3-thiazol-2-ylidene)penta-1,3-dien-3-yl]-3-octyl-1,3-thiazol-3-ium
SMILESCCCCCCCCN1C(C)=CS/C1=C\C=C(\C=C\c1sc(C)c[n+]1CCCCCCCC)c1scc(C)[n+]1CCCCCCCC
InChIInChI=1S/C41H67N3S3/c1-7-10-13-16-19-22-29-42-32-37(6)47-39(42)27-25-38(41-44(36(5)34-46-41)31-24-21-18-15-12-9-3)26-28-40-43(35(4)33-45-40)30-23-20-17-14-11-8-2/h25-28,32-34H,7-24,29-31H2,1-6H3/q+2
InChIKeySKAGLGDTMWACKM-UHFFFAOYSA-N
MW698.21 g/mol
LogP12.93
Rot. Bonds25

About 4-methyl-2-[(1E,3Z,5Z)-1-(5-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)-5-(4-methyl-3-octyl-1,3-thiazol-2-ylidene)penta-1,3-dien-3-yl]-3-octyl-1,3-thiazol-3-ium

4-methyl-2-[(1E,3Z,5Z)-1-(5-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)-5-(4-methyl-3-octyl-1,3-thiazol-2-ylidene)penta-1,3-dien-3-yl]-3-octyl-1,3-thiazol-3-ium (PubChem CID 46868895) has the molecular formula C41H67N3S3+2 and a molecular weight of 698.21 g/mol. Its IUPAC name is 4-methyl-2-[(1E,3Z,5Z)-1-(5-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)-5-(4-methyl-3-octyl-1,3-thiazol-2-ylidene)penta-1,3-dien-3-yl]-3-octyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name4-methyl-2-[(1E,3Z,5Z)-1-(5-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)-5-(4-methyl-3-octyl-1,3-thiazol-2-ylidene)penta-1,3-dien-3-yl]-3-octyl-1,3-thiazol-3-ium
PubChem CID46868895
Molecular FormulaC41H67N3S3+2
Molecular Weight698.21 g/mol
Exact Mass697.45
IUPAC Name4-methyl-2-[(1E,3Z,5Z)-1-(5-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)-5-(4-methyl-3-octyl-1,3-thiazol-2-ylidene)penta-1,3-dien-3-yl]-3-octyl-1,3-thiazol-3-ium
SMILESCCCCCCCCN1C(C)=CS/C1=C\C=C(\C=C\c1sc(C)c[n+]1CCCCCCCC)c1scc(C)[n+]1CCCCCCCC
InChIInChI=1S/C41H67N3S3/c1-7-10-13-16-19-22-29-42-32-37(6)47-39(42)27-25-38(41-44(36(5)34-46-41)31-24-21-18-15-12-9-3)26-28-40-43(35(4)33-45-40)30-23-20-17-14-11-8-2/h25-28,32-34H,7-24,29-31H2,1-6H3/q+2
InChIKeySKAGLGDTMWACKM-UHFFFAOYSA-N
XLogP12.93
TPSA11.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.21
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-2-[(1E,3Z,5Z)-1-(5-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)-5-(4-methyl-3-octyl-1,3-thiazol-2-ylidene)penta-1,3-dien-3-yl]-3-octyl-1,3-thiazol-3-ium with MolForge

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Related Compounds

2-[3,5-bis(4-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)penta-2,4-dienylidene]-4-methyl-3-octyl-1,3-thiazole
CID 75233154
2-[3,5-bis(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)penta-2,4-dienylidene]-3-heptyl-4-methyl-1,3-thiazole
CID 4859
3-heptyl-2-[7-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-4-methyl-1,3-thiazole
CID 76662111
(2Z)-3-dodecyl-2-[(3-dodecyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazole
CID 10283329
ethyl 3-heptyl-2-[3-(3-heptyl-4-methyl-1,3-thiazol-2-ylidene)prop-1-enyl]-4-methyl-1,3-thiazol-3-ium-5-carboxylate iodide
CID 88728589
3-heptyl-2,4-dimethyl-1,3-thiazol-3-ium iodide
CID 13366446
3-heptyl-4-methyl-2-(3-quinolin-2-ylprop-2-enylidene)-1,3-thiazole
CID 71403556
(2Z)-2-[(2Z,4E)-5-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-3-(3,4-dimethyl-2H-1,3-thiazol-2-yl)penta-2,4-dienylidene]-3,4-dimethyl-1,3-thiazole
CID 58082001
(2Z)-2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(5-fluoro-2-methylphenyl)ethanone
CID 69324003
2-(3-butyl-4-methyl-1,3-thiazol-2-ylidene)-1-(2,4-dimethoxyphenyl)ethanone
CID 69324150
6-[2-[2-[2-[[3-(5-carboxypentyl)-5,6-dimethoxy-1,3-benzothiazol-3-ium-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]ethylidene]-4-methyl-1,3-thiazol-3-yl]hexanoic acid
CID 72606900
4-[(E)-2-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 10116101

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(1E,3Z,5Z)-1-(5-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)-5-(4-methyl-3-octyl-1,3-thiazol-2-ylidene)penta-1,3-dien-3-yl]-3-octyl-1,3-thiazol-3-ium?
The IUPAC name of 4-methyl-2-[(1E,3Z,5Z)-1-(5-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)-5-(4-methyl-3-octyl-1,3-thiazol-2-ylidene)penta-1,3-dien-3-yl]-3-octyl-1,3-thiazol-3-ium (CID 46868895) is 4-methyl-2-[(1E,3Z,5Z)-1-(5-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)-5-(4-methyl-3-octyl-1,3-thiazol-2-ylidene)penta-1,3-dien-3-yl]-3-octyl-1,3-thiazol-3-ium.
What is the SMILES notation for 4-methyl-2-[(1E,3Z,5Z)-1-(5-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)-5-(4-methyl-3-octyl-1,3-thiazol-2-ylidene)penta-1,3-dien-3-yl]-3-octyl-1,3-thiazol-3-ium?
The canonical SMILES for 4-methyl-2-[(1E,3Z,5Z)-1-(5-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)-5-(4-methyl-3-octyl-1,3-thiazol-2-ylidene)penta-1,3-dien-3-yl]-3-octyl-1,3-thiazol-3-ium is CCCCCCCCN1C(C)=CS/C1=C\C=C(\C=C\c1sc(C)c[n+]1CCCCCCCC)c1scc(C)[n+]1CCCCCCCC.
What is the InChIKey of 4-methyl-2-[(1E,3Z,5Z)-1-(5-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)-5-(4-methyl-3-octyl-1,3-thiazol-2-ylidene)penta-1,3-dien-3-yl]-3-octyl-1,3-thiazol-3-ium?
The InChIKey is SKAGLGDTMWACKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H67N3S3/c1-7-10-13-16-19-22-29-42-32-37(6)47-39(42)27-25-38(41-44(36(5)34-46-41)31-24-21-18-15-12-9-3)26-28-40-43(35(4)33-45-40)30-23-20-17-14-11-8-2/h25-28,32-34H,7-24,29-31H2,1-6H3/q+2.
What are the key properties of 4-methyl-2-[(1E,3Z,5Z)-1-(5-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)-5-(4-methyl-3-octyl-1,3-thiazol-2-ylidene)penta-1,3-dien-3-yl]-3-octyl-1,3-thiazol-3-ium?
4-methyl-2-[(1E,3Z,5Z)-1-(5-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)-5-(4-methyl-3-octyl-1,3-thiazol-2-ylidene)penta-1,3-dien-3-yl]-3-octyl-1,3-thiazol-3-ium has a molecular weight of 698.21 g/mol, XLogP of 12.93, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(1E,3Z,5Z)-1-(5-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)-5-(4-methyl-3-octyl-1,3-thiazol-2-ylidene)penta-1,3-dien-3-yl]-3-octyl-1,3-thiazol-3-ium is sourced from PubChem (CID 46868895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).