3-ethyl-2-[3-[3-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole iodide

C34H39IN2S2 — CID 53425622

IUPAC3-ethyl-2-[3-[3-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole iodide
SMILESCCN1C(=C=CC(C)C2=CC(=C(C)C=Cc3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21.[I-]
InChIInChI=1S/C34H39N2S2.HI/c1-7-35-28-13-9-11-15-30(28)37-32(35)19-17-24(3)26-21-27(23-34(5,6)22-26)25(4)18-20-33-36(8-2)29-14-10-12-16-31(29)38-33;/h9-19,21,25H,7-8,22-23H2,1-6H3;1H/q+1;/p-1
InChIKeyMOMQCCJAJQUGML-UHFFFAOYSA-M
MW666.74 g/mol
LogP6.55
Rot. Bonds6

About 3-ethyl-2-[3-[3-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole iodide

3-ethyl-2-[3-[3-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole iodide (PubChem CID 53425622) has the molecular formula C34H39IN2S2 and a molecular weight of 666.74 g/mol. Its IUPAC name is 3-ethyl-2-[3-[3-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole iodide.

Molecular Properties

Compound Name3-ethyl-2-[3-[3-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole iodide
PubChem CID53425622
Molecular FormulaC34H39IN2S2
Molecular Weight666.74 g/mol
Exact Mass666.16
IUPAC Name3-ethyl-2-[3-[3-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole iodide
SMILESCCN1C(=C=CC(C)C2=CC(=C(C)C=Cc3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21.[I-]
InChIInChI=1S/C34H39N2S2.HI/c1-7-35-28-13-9-11-15-30(28)37-32(35)19-17-24(3)26-21-27(23-34(5,6)22-26)25(4)18-20-33-36(8-2)29-14-10-12-16-31(29)38-33;/h9-19,21,25H,7-8,22-23H2,1-6H3;1H/q+1;/p-1
InChIKeyMOMQCCJAJQUGML-UHFFFAOYSA-M
XLogP6.55
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.74
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-[3-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole iodide?
The IUPAC name of 3-ethyl-2-[3-[3-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole iodide (CID 53425622) is 3-ethyl-2-[3-[3-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole iodide.
What is the SMILES notation for 3-ethyl-2-[3-[3-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole iodide?
The canonical SMILES for 3-ethyl-2-[3-[3-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole iodide is CCN1C(=C=CC(C)C2=CC(=C(C)C=Cc3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21.[I-].
What is the InChIKey of 3-ethyl-2-[3-[3-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole iodide?
The InChIKey is MOMQCCJAJQUGML-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H39N2S2.HI/c1-7-35-28-13-9-11-15-30(28)37-32(35)19-17-24(3)26-21-27(23-34(5,6)22-26)25(4)18-20-33-36(8-2)29-14-10-12-16-31(29)38-33;/h9-19,21,25H,7-8,22-23H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 3-ethyl-2-[3-[3-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole iodide?
3-ethyl-2-[3-[3-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole iodide has a molecular weight of 666.74 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[3-[3-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)but-3-en-2-ylidene]-5,5-dimethylcyclohexen-1-yl]but-1-enylidene]-1,3-benzothiazole iodide is sourced from PubChem (CID 53425622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).