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

C35H37N2S2+ — CID 169309062

IUPAC1-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
SMILESCCN1/C(=C/C=C/C2=C/C(=C/c3sc4ccc5ccccc5c4[n+]3CC)CC(C)(C)C2)Sc2ccc(C)cc21
InChIInChI=1S/C35H37N2S2/c1-6-36-29-19-24(3)15-17-30(29)38-32(36)14-10-11-25-20-26(23-35(4,5)22-25)21-33-37(7-2)34-28-13-9-8-12-27(28)16-18-31(34)39-33/h8-21H,6-7,22-23H2,1-5H3/q+1
InChIKeyMREQOHYNTHDGLI-UHFFFAOYSA-N
MW549.83 g/mol
LogP9.83
Rot. Bonds5

About 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

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 (PubChem CID 169309062) has the molecular formula C35H37N2S2+ and a molecular weight of 549.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID169309062
Molecular FormulaC35H37N2S2+
Molecular Weight549.83 g/mol
Exact Mass549.24
IUPAC Name1-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
SMILESCCN1/C(=C/C=C/C2=C/C(=C/c3sc4ccc5ccccc5c4[n+]3CC)CC(C)(C)C2)Sc2ccc(C)cc21
InChIInChI=1S/C35H37N2S2/c1-6-36-29-19-24(3)15-17-30(29)38-32(36)14-10-11-25-20-26(23-35(4,5)22-25)21-33-37(7-2)34-28-13-9-8-12-27(28)16-18-31(34)39-33/h8-21H,6-7,22-23H2,1-5H3/q+1
InChIKeyMREQOHYNTHDGLI-UHFFFAOYSA-N
XLogP9.83
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.83
LogP ≤ 59.83
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

1-ethyl-2-[(E,3Z)-3-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]benzo[e][1,3]benzothiazol-1-ium
CID 58637899
(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
2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1-ethylbenzo[e][1,3]benzothiazol-1-ium perchlorate
CID 160673546
(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
(2E)-1-ethyl-2-[(E)-3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole
CID 6433717
(2E)-3-ethyl-2-[(E)-3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methyl-1,3-benzothiazole
CID 134108767
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
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
(2Z)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole
CID 5477256
(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
(2E)-1-ethyl-2-[(2E,4E,6E)-7-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e][1,3]benzothiazole iodide
CID 171377134
(2Z)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazole
CID 44669269

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1/C(=C/C=C/C2=C/C(=C/c3sc4ccc5ccccc5c4[n+]3CC)CC(C)(C)C2)Sc2ccc(C)cc21.
What is the InChIKey of 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?
The InChIKey is MREQOHYNTHDGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N2S2/c1-6-36-29-19-24(3)15-17-30(29)38-32(36)14-10-11-25-20-26(23-35(4,5)22-25)21-33-37(7-2)34-28-13-9-8-12-27(28)16-18-31(34)39-33/h8-21H,6-7,22-23H2,1-5H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 549.83 g/mol, XLogP of 9.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169309062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).