7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridin-6-ium

C32H31F3N3S3+ — CID 156665374

IUPAC7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridin-6-ium
SMILESCc1c(-c2c3scc(-c4nc5sc(CC(C)(C)C(F)(F)F)nc5s4)c3cc[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C32H31F3N3S3/c1-17-18-10-8-9-11-19(18)23(30(2,3)4)14-21(17)25-26-20(12-13-38(25)7)22(16-39-26)27-37-29-28(41-27)36-24(40-29)15-31(5,6)32(33,34)35/h8-14,16H,15H2,1-7H3/q+1
InChIKeyJJMQCFAAPYRRHI-UHFFFAOYSA-N
MW610.82 g/mol
LogP10.02
Rot. Bonds4

About 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridin-6-ium

7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridin-6-ium (PubChem CID 156665374) has the molecular formula C32H31F3N3S3+ and a molecular weight of 610.82 g/mol. Its IUPAC name is 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridin-6-ium.

Molecular Properties

Compound Name7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridin-6-ium
PubChem CID156665374
Molecular FormulaC32H31F3N3S3+
Molecular Weight610.82 g/mol
Exact Mass610.16
IUPAC Name7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridin-6-ium
SMILESCc1c(-c2c3scc(-c4nc5sc(CC(C)(C)C(F)(F)F)nc5s4)c3cc[n+]2C)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C32H31F3N3S3/c1-17-18-10-8-9-11-19(18)23(30(2,3)4)14-21(17)25-26-20(12-13-38(25)7)22(16-39-26)27-37-29-28(41-27)36-24(40-29)15-31(5,6)32(33,34)35/h8-14,16H,15H2,1-7H3/q+1
InChIKeyJJMQCFAAPYRRHI-UHFFFAOYSA-N
XLogP10.02
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.82
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridin-6-ium?
The IUPAC name of 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridin-6-ium (CID 156665374) is 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridin-6-ium.
What is the SMILES notation for 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridin-6-ium?
The canonical SMILES for 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridin-6-ium is Cc1c(-c2c3scc(-c4nc5sc(CC(C)(C)C(F)(F)F)nc5s4)c3cc[n+]2C)cc(C(C)(C)C)c2ccccc12.
What is the InChIKey of 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridin-6-ium?
The InChIKey is JJMQCFAAPYRRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N3S3/c1-17-18-10-8-9-11-19(18)23(30(2,3)4)14-21(17)25-26-20(12-13-38(25)7)22(16-39-26)27-37-29-28(41-27)36-24(40-29)15-31(5,6)32(33,34)35/h8-14,16H,15H2,1-7H3/q+1.
What are the key properties of 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridin-6-ium?
7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridin-6-ium has a molecular weight of 610.82 g/mol, XLogP of 10.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]thieno[2,3-c]pyridin-6-ium is sourced from PubChem (CID 156665374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).