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

C29H45N2S2+ — CID 76662111

IUPAC3-heptyl-2-[7-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-4-methyl-1,3-thiazole
SMILESCCCCCCCN1C(C)=CSC1=CC=CC=CC=Cc1scc(C)[n+]1CCCCCCC
InChIInChI=1S/C29H45N2S2/c1-5-7-9-14-18-22-30-26(3)24-32-28(30)20-16-12-11-13-17-21-29-31(27(4)25-33-29)23-19-15-10-8-6-2/h11-13,16-17,20-21,24-25H,5-10,14-15,18-19,22-23H2,1-4H3/q+1
InChIKeyBGPHJKIGOQDABE-UHFFFAOYSA-N
MW485.83 g/mol
LogP9.16
Rot. Bonds16

About 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

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 (PubChem CID 76662111) has the molecular formula C29H45N2S2+ and a molecular weight of 485.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-heptyl-2-[7-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-4-methyl-1,3-thiazole
PubChem CID76662111
Molecular FormulaC29H45N2S2+
Molecular Weight485.83 g/mol
Exact Mass485.30
IUPAC Name3-heptyl-2-[7-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-4-methyl-1,3-thiazole
SMILESCCCCCCCN1C(C)=CSC1=CC=CC=CC=Cc1scc(C)[n+]1CCCCCCC
InChIInChI=1S/C29H45N2S2/c1-5-7-9-14-18-22-30-26(3)24-32-28(30)20-16-12-11-13-17-21-29-31(27(4)25-33-29)23-19-15-10-8-6-2/h11-13,16-17,20-21,24-25H,5-10,14-15,18-19,22-23H2,1-4H3/q+1
InChIKeyBGPHJKIGOQDABE-UHFFFAOYSA-N
XLogP9.16
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.83
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(2Z)-3-dodecyl-2-[(3-dodecyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazole
CID 10283329
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
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
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
4-[(E)-2-(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 10116101
3-heptyl-4-methyl-2-(3-quinolin-2-ylprop-2-enylidene)-1,3-thiazole
CID 71403556
N,N-dimethyl-4-[(E)-2-(4-methyl-3-octyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide
CID 10116911
3-heptyl-2,4-dimethyl-1,3-thiazol-3-ium iodide
CID 13366446
(2E)-3-heptyl-2-[(2E,4E)-5-(3-heptylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole
CID 58582687
3-hexadecyl-2-[3-(3-hexadecyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole perchlorate
CID 75065022
triethyl-[10-[2-[7-[3-[10-(triethylazaniumyl)decyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]decyl]azanium
CID 58675647

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCN1C(C)=CSC1=CC=CC=CC=Cc1scc(C)[n+]1CCCCCCC.
What is the InChIKey of 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?
The InChIKey is BGPHJKIGOQDABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N2S2/c1-5-7-9-14-18-22-30-26(3)24-32-28(30)20-16-12-11-13-17-21-29-31(27(4)25-33-29)23-19-15-10-8-6-2/h11-13,16-17,20-21,24-25H,5-10,14-15,18-19,22-23H2,1-4H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 485.83 g/mol, XLogP of 9.16, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 76662111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).