3-[2,6-di(propan-2-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium

C19H26NS+ — CID 56641525

IUPAC3-[2,6-di(propan-2-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium
SMILESCC(C)c1cccc(C(C)C)c1-[n+]1csc2c1CCCC2
InChIInChI=1S/C19H26NS/c1-13(2)15-8-7-9-16(14(3)4)19(15)20-12-21-18-11-6-5-10-17(18)20/h7-9,12-14H,5-6,10-11H2,1-4H3/q+1
InChIKeyDNOOGABWWZMXIS-UHFFFAOYSA-N
MW300.49 g/mol
LogP5.15
Rot. Bonds3

About 3-[2,6-di(propan-2-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium

3-[2,6-di(propan-2-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium (PubChem CID 56641525) has the molecular formula C19H26NS+ and a molecular weight of 300.49 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium
PubChem CID56641525
Molecular FormulaC19H26NS+
Molecular Weight300.49 g/mol
Exact Mass300.18
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium
SMILESCC(C)c1cccc(C(C)C)c1-[n+]1csc2c1CCCC2
InChIInChI=1S/C19H26NS/c1-13(2)15-8-7-9-16(14(3)4)19(15)20-12-21-18-11-6-5-10-17(18)20/h7-9,12-14H,5-6,10-11H2,1-4H3/q+1
InChIKeyDNOOGABWWZMXIS-UHFFFAOYSA-N
XLogP5.15
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.15
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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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium (CID 56641525) is 3-[2,6-di(propan-2-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium is CC(C)c1cccc(C(C)C)c1-[n+]1csc2c1CCCC2.
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium?
The InChIKey is DNOOGABWWZMXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26NS/c1-13(2)15-8-7-9-16(14(3)4)19(15)20-12-21-18-11-6-5-10-17(18)20/h7-9,12-14H,5-6,10-11H2,1-4H3/q+1.
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium?
3-[2,6-di(propan-2-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium has a molecular weight of 300.49 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium is sourced from PubChem (CID 56641525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).