3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium iodide

C32H37IN2OS2 — CID 163360412

IUPAC3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium iodide
SMILESCCN1C(=CC=CC2=CC(=Cc3sc4cc(OC)c(C)cc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21.[I-]
InChIInChI=1S/C32H37N2OS2.HI/c1-7-33-25-13-9-10-14-28(25)36-30(33)15-11-12-23-17-24(21-32(4,5)20-23)18-31-34(8-2)26-16-22(3)27(35-6)19-29(26)37-31;/h9-19H,7-8,20-21H2,1-6H3;1H/q+1;/p-1
InChIKeyXSWOHUMNBOKSGW-UHFFFAOYSA-M
MW656.70 g/mol
LogP5.69
Rot. Bonds6

About 3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium iodide

3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium iodide (PubChem CID 163360412) has the molecular formula C32H37IN2OS2 and a molecular weight of 656.70 g/mol. Its IUPAC name is 3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium iodide.

Molecular Properties

Compound Name3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium iodide
PubChem CID163360412
Molecular FormulaC32H37IN2OS2
Molecular Weight656.70 g/mol
Exact Mass656.14
IUPAC Name3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium iodide
SMILESCCN1C(=CC=CC2=CC(=Cc3sc4cc(OC)c(C)cc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21.[I-]
InChIInChI=1S/C32H37N2OS2.HI/c1-7-33-25-13-9-10-14-28(25)36-30(33)15-11-12-23-17-24(21-32(4,5)20-23)18-31-34(8-2)26-16-22(3)27(35-6)19-29(26)37-31;/h9-19H,7-8,20-21H2,1-6H3;1H/q+1;/p-1
InChIKeyXSWOHUMNBOKSGW-UHFFFAOYSA-M
XLogP5.69
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.70
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium iodide?
The IUPAC name of 3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium iodide (CID 163360412) is 3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium iodide.
What is the SMILES notation for 3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium iodide?
The canonical SMILES for 3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium iodide is CCN1C(=CC=CC2=CC(=Cc3sc4cc(OC)c(C)cc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21.[I-].
What is the InChIKey of 3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium iodide?
The InChIKey is XSWOHUMNBOKSGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H37N2OS2.HI/c1-7-33-25-13-9-10-14-28(25)36-30(33)15-11-12-23-17-24(21-32(4,5)20-23)18-31-34(8-2)26-16-22(3)27(35-6)19-29(26)37-31;/h9-19H,7-8,20-21H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium iodide?
3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium iodide has a molecular weight of 656.70 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[[3-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium iodide is sourced from PubChem (CID 163360412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).