2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-3H-[1]benzothiolo[3,2-b]pyrrol-1-ium

C26H26NS+ — CID 164757015

IUPAC2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-3H-[1]benzothiolo[3,2-b]pyrrol-1-ium
SMILESCc1c(C2=[N+](C)c3c(sc4ccccc34)C2)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C26H26NS/c1-16-17-10-6-7-11-18(17)21(26(2,3)4)14-20(16)22-15-24-25(27(22)5)19-12-8-9-13-23(19)28-24/h6-14H,15H2,1-5H3/q+1
InChIKeyYBZASYRGTWVKTC-UHFFFAOYSA-N
MW384.57 g/mol
LogP6.98
Rot. Bonds1

About 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-3H-[1]benzothiolo[3,2-b]pyrrol-1-ium

2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-3H-[1]benzothiolo[3,2-b]pyrrol-1-ium (PubChem CID 164757015) has the molecular formula C26H26NS+ and a molecular weight of 384.57 g/mol. Its IUPAC name is 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-3H-[1]benzothiolo[3,2-b]pyrrol-1-ium.

Molecular Properties

Compound Name2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-3H-[1]benzothiolo[3,2-b]pyrrol-1-ium
PubChem CID164757015
Molecular FormulaC26H26NS+
Molecular Weight384.57 g/mol
Exact Mass384.18
IUPAC Name2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-3H-[1]benzothiolo[3,2-b]pyrrol-1-ium
SMILESCc1c(C2=[N+](C)c3c(sc4ccccc34)C2)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C26H26NS/c1-16-17-10-6-7-11-18(17)21(26(2,3)4)14-20(16)22-15-24-25(27(22)5)19-12-8-9-13-23(19)28-24/h6-14H,15H2,1-5H3/q+1
InChIKeyYBZASYRGTWVKTC-UHFFFAOYSA-N
XLogP6.98
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.57
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium
CID 164756869
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium
CID 166054743
5-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-2,3,8-tris(trifluoromethyl)pyrazino[2,3-d]pyridazin-6-ium
CID 170395575
2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-[1]benzofuro[2,3-d][1,3]oxazol-3-ium
CID 164756783
[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-6-yl]-trimethylsilane
CID 166054514
5-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2-methyl-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 156665286
9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-7-yl]carbazole
CID 171458941
4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-6,7-bis(trifluoromethyl)pteridin-3-ium
CID 170395542
7-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-isocyano-6-methyl-[1,3]thiazolo[4,5-d]pyrimidin-6-ium
CID 164783213
15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,5,5,6,6-octafluoro-14-methyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 165383609
[9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]carbazol-3-yl]-trimethylgermane
CID 171459217
9-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-2,7-di(propan-2-yl)carbazole
CID 171459115

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-3H-[1]benzothiolo[3,2-b]pyrrol-1-ium?
The IUPAC name of 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-3H-[1]benzothiolo[3,2-b]pyrrol-1-ium (CID 164757015) is 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-3H-[1]benzothiolo[3,2-b]pyrrol-1-ium.
What is the SMILES notation for 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-3H-[1]benzothiolo[3,2-b]pyrrol-1-ium?
The canonical SMILES for 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-3H-[1]benzothiolo[3,2-b]pyrrol-1-ium is Cc1c(C2=[N+](C)c3c(sc4ccccc34)C2)cc(C(C)(C)C)c2ccccc12.
What is the InChIKey of 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-3H-[1]benzothiolo[3,2-b]pyrrol-1-ium?
The InChIKey is YBZASYRGTWVKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26NS/c1-16-17-10-6-7-11-18(17)21(26(2,3)4)14-20(16)22-15-24-25(27(22)5)19-12-8-9-13-23(19)28-24/h6-14H,15H2,1-5H3/q+1.
What are the key properties of 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-3H-[1]benzothiolo[3,2-b]pyrrol-1-ium?
2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-3H-[1]benzothiolo[3,2-b]pyrrol-1-ium has a molecular weight of 384.57 g/mol, XLogP of 6.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methyl-3H-[1]benzothiolo[3,2-b]pyrrol-1-ium is sourced from PubChem (CID 164757015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).