(2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]benzo[g][1,3]benzothiazole

C47H49N2S2+ — CID 6857294

IUPAC(2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]benzo[g][1,3]benzothiazole
SMILESCCN1/C(=C/C2=C/C(=C/C=C/C3=C/C(=C/c4sc5c6ccccc6ccc5[n+]4CC)CC(C)(C)C3)CC(C)(C)C2)Sc2c1ccc1ccccc21
InChIInChI=1S/C47H49N2S2/c1-7-48-40-22-20-36-16-9-11-18-38(36)44(40)50-42(48)26-34-24-32(28-46(3,4)30-34)14-13-15-33-25-35(31-47(5,6)29-33)27-43-49(8-2)41-23-21-37-17-10-12-19-39(37)45(41)51-43/h9-27H,7-8,28-31H2,1-6H3/q+1
InChIKeyVFBKZIRSYPKXHB-UHFFFAOYSA-N
MW706.06 g/mol
LogP13.35
Rot. Bonds6

About (2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]benzo[g][1,3]benzothiazole

(2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]benzo[g][1,3]benzothiazole (PubChem CID 6857294) has the molecular formula C47H49N2S2+ and a molecular weight of 706.06 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]benzo[g][1,3]benzothiazole.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]benzo[g][1,3]benzothiazole
PubChem CID6857294
Molecular FormulaC47H49N2S2+
Molecular Weight706.06 g/mol
Exact Mass705.33
IUPAC Name(2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]benzo[g][1,3]benzothiazole
SMILESCCN1/C(=C/C2=C/C(=C/C=C/C3=C/C(=C/c4sc5c6ccccc6ccc5[n+]4CC)CC(C)(C)C3)CC(C)(C)C2)Sc2c1ccc1ccccc21
InChIInChI=1S/C47H49N2S2/c1-7-48-40-22-20-36-16-9-11-18-38(36)44(40)50-42(48)26-34-24-32(28-46(3,4)30-34)14-13-15-33-25-35(31-47(5,6)29-33)27-43-49(8-2)41-23-21-37-17-10-12-19-39(37)45(41)51-43/h9-27H,7-8,28-31H2,1-6H3/q+1
InChIKeyVFBKZIRSYPKXHB-UHFFFAOYSA-N
XLogP13.35
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.06
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3-ethyl-2-[[(3E)-3-[(E)-3-[(3Z)-3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole
CID 163424941
3-ethyl-2-[[3-[(3-ethyl-7-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-7-methyl-1,3-benzothiazole
CID 72623393
3-ethyl-2-[5-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]benzo[g][1,3]benzothiazole chloride
CID 57376392
(2Z)-3-ethyl-2-[[(3E)-3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole
CID 88871249
1-ethyl-2-[(E)-[3-[(E,3Z)-3-(3-ethyl-5-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium
CID 169309062
2-[2-[2-chloro-3-[2-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethylbenzo[g][1,3]benzothiazole
CID 43833432
1-ethyl-2-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium
CID 59895710
3-ethyl-5-[2-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)ethylidene]-2-[[3-[(3-ethynylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-thiazolidin-4-one iodide
CID 159158188
(2Z)-6-ethenylsulfanyl-2-[[(3E)-3-[(E)-3-(6-ethenylsulfanyl-3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3-ethyl-1,3-benzothiazole
CID 59962965
3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5,6-dimethyl-1,3-benzothiazole
CID 174145776
3-ethyl-2-[[3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methyl-1,3-benzothiazole
CID 53425612
3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-6-methoxy-5-methyl-1,3-benzothiazole
CID 163360413

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]benzo[g][1,3]benzothiazole?
The IUPAC name of (2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]benzo[g][1,3]benzothiazole (CID 6857294) is (2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]benzo[g][1,3]benzothiazole.
What is the SMILES notation for (2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]benzo[g][1,3]benzothiazole?
The canonical SMILES for (2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]benzo[g][1,3]benzothiazole is CCN1/C(=C/C2=C/C(=C/C=C/C3=C/C(=C/c4sc5c6ccccc6ccc5[n+]4CC)CC(C)(C)C3)CC(C)(C)C2)Sc2c1ccc1ccccc21.
What is the InChIKey of (2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]benzo[g][1,3]benzothiazole?
The InChIKey is VFBKZIRSYPKXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49N2S2/c1-7-48-40-22-20-36-16-9-11-18-38(36)44(40)50-42(48)26-34-24-32(28-46(3,4)30-34)14-13-15-33-25-35(31-47(5,6)29-33)27-43-49(8-2)41-23-21-37-17-10-12-19-39(37)45(41)51-43/h9-27H,7-8,28-31H2,1-6H3/q+1.
What are the key properties of (2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]benzo[g][1,3]benzothiazole?
(2Z)-3-ethyl-2-[[(3E)-3-[(E)-3-[(3E)-3-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]benzo[g][1,3]benzothiazole has a molecular weight of 706.06 g/mol, XLogP of 13.35, 6 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-[(3E)-3-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]benzo[g][1,3]benzothiazole is sourced from PubChem (CID 6857294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).