7-[(3,4-dimethoxyphenyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium iodide

C19H26INO2S — CID 11328630

IUPAC7-[(3,4-dimethoxyphenyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium iodide
SMILESCOc1ccc(CC2c3sc(C)cc3CC[N+]2(C)C)cc1OC.[I-]
InChIInChI=1S/C19H26NO2S.HI/c1-13-10-15-8-9-20(2,3)16(19(15)23-13)11-14-6-7-17(21-4)18(12-14)22-5;/h6-7,10,12,16H,8-9,11H2,1-5H3;1H/q+1;/p-1
InChIKeyDITVRSKKXJRGKD-UHFFFAOYSA-M
MW459.39 g/mol
LogP0.99
Rot. Bonds4

About 7-[(3,4-dimethoxyphenyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium iodide

7-[(3,4-dimethoxyphenyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium iodide (PubChem CID 11328630) has the molecular formula C19H26INO2S and a molecular weight of 459.39 g/mol. Its IUPAC name is 7-[(3,4-dimethoxyphenyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium iodide.

Molecular Properties

Compound Name7-[(3,4-dimethoxyphenyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium iodide
PubChem CID11328630
Molecular FormulaC19H26INO2S
Molecular Weight459.39 g/mol
Exact Mass459.07
IUPAC Name7-[(3,4-dimethoxyphenyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium iodide
SMILESCOc1ccc(CC2c3sc(C)cc3CC[N+]2(C)C)cc1OC.[I-]
InChIInChI=1S/C19H26NO2S.HI/c1-13-10-15-8-9-20(2,3)16(19(15)23-13)11-14-6-7-17(21-4)18(12-14)22-5;/h6-7,10,12,16H,8-9,11H2,1-5H3;1H/q+1;/p-1
InChIKeyDITVRSKKXJRGKD-UHFFFAOYSA-M
XLogP0.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dimethoxyphenyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium iodide?
The IUPAC name of 7-[(3,4-dimethoxyphenyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium iodide (CID 11328630) is 7-[(3,4-dimethoxyphenyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium iodide.
What is the SMILES notation for 7-[(3,4-dimethoxyphenyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium iodide?
The canonical SMILES for 7-[(3,4-dimethoxyphenyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium iodide is COc1ccc(CC2c3sc(C)cc3CC[N+]2(C)C)cc1OC.[I-].
What is the InChIKey of 7-[(3,4-dimethoxyphenyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium iodide?
The InChIKey is DITVRSKKXJRGKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H26NO2S.HI/c1-13-10-15-8-9-20(2,3)16(19(15)23-13)11-14-6-7-17(21-4)18(12-14)22-5;/h6-7,10,12,16H,8-9,11H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 7-[(3,4-dimethoxyphenyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium iodide?
7-[(3,4-dimethoxyphenyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium iodide has a molecular weight of 459.39 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dimethoxyphenyl)methyl]-2,6,6-trimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ium iodide is sourced from PubChem (CID 11328630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).