(2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole

C30H45N2S2+ — CID 140561934

IUPAC(2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
SMILESCCN1/C(=C/C2=C/C(=C/C=C/C3=[N+](CC)C4CCCCC4S3)CC(C)(C)C2)SC2CCCCC21
InChIInChI=1S/C30H45N2S2/c1-5-31-24-13-7-9-15-26(24)33-28(31)17-11-12-22-18-23(21-30(3,4)20-22)19-29-32(6-2)25-14-8-10-16-27(25)34-29/h11-12,17-19,24-27H,5-10,13-16,20-21H2,1-4H3/q+1
InChIKeyWINGTFHGWHGETP-UHFFFAOYSA-N
MW497.84 g/mol
LogP7.93
Rot. Bonds5

About (2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole

(2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole (PubChem CID 140561934) has the molecular formula C30H45N2S2+ and a molecular weight of 497.84 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
PubChem CID140561934
Molecular FormulaC30H45N2S2+
Molecular Weight497.84 g/mol
Exact Mass497.30
IUPAC Name(2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
SMILESCCN1/C(=C/C2=C/C(=C/C=C/C3=[N+](CC)C4CCCCC4S3)CC(C)(C)C2)SC2CCCCC21
InChIInChI=1S/C30H45N2S2/c1-5-31-24-13-7-9-15-26(24)33-28(31)17-11-12-22-18-23(21-30(3,4)20-22)19-29-32(6-2)25-14-8-10-16-27(25)34-29/h11-12,17-19,24-27H,5-10,13-16,20-21H2,1-4H3/q+1
InChIKeyWINGTFHGWHGETP-UHFFFAOYSA-N
XLogP7.93
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.84
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole with MolForge

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Launch Full Analysis

Related Compounds

3-Ethyl-2-[5-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)penta-1,3-dienyl]-3a,4,5,7a-tetrahydro-1,3-benzothiazol-3-ium
CID 123538635
(2Z)-2-[[(3E)-5,5-dimethyl-3-[(6-methyl-3-prop-1-ynyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-ethyl-6-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
CID 140474143
(2Z)-2-[[(3E)-5,5-dimethyl-3-[(6-methyl-3-pentyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-ethyl-6-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
CID 145831055
2-[[5,5-dimethyl-3-[(Z)-(6-methyl-3-pentyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-yl]methyl]-3-ethyl-6-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium
CID 145849808
(2Z)-2-[[(3E)-3-[(3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
CID 145849809
N-[(E)-2-[(3E)-3-[(E)-3-(3-ethyl-3a,4,5,6,7,7a-hexahydro-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-methylcyclohexanamine
CID 140623807

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole?
The IUPAC name of (2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole (CID 140561934) is (2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole.
What is the SMILES notation for (2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole?
The canonical SMILES for (2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole is CCN1/C(=C/C2=C/C(=C/C=C/C3=[N+](CC)C4CCCCC4S3)CC(C)(C)C2)SC2CCCCC21.
What is the InChIKey of (2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole?
The InChIKey is WINGTFHGWHGETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N2S2/c1-5-31-24-13-7-9-15-26(24)33-28(31)17-11-12-22-18-23(21-30(3,4)20-22)19-29-32(6-2)25-14-8-10-16-27(25)34-29/h11-12,17-19,24-27H,5-10,13-16,20-21H2,1-4H3/q+1.
What are the key properties of (2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole?
(2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole has a molecular weight of 497.84 g/mol, XLogP of 7.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-(3-ethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole is sourced from PubChem (CID 140561934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).