3-(3-methyl-8-aza-5-azoniaspiro[4.5]decan-8-yl)-1,2-benzothiazole

C16H22N3S+ — CID 10810011

IUPAC3-(3-methyl-8-aza-5-azoniaspiro[4.5]decan-8-yl)-1,2-benzothiazole
SMILESCC1CC[N+]2(CCN(c3nsc4ccccc34)CC2)C1
InChIInChI=1S/C16H22N3S/c1-13-6-9-19(12-13)10-7-18(8-11-19)16-14-4-2-3-5-15(14)20-17-16/h2-5,13H,6-12H2,1H3/q+1
InChIKeyNCJPSROKBBHUCF-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.97
Rot. Bonds1

About 3-(3-methyl-8-aza-5-azoniaspiro[4.5]decan-8-yl)-1,2-benzothiazole

3-(3-methyl-8-aza-5-azoniaspiro[4.5]decan-8-yl)-1,2-benzothiazole (PubChem CID 10810011) has the molecular formula C16H22N3S+ and a molecular weight of 288.44 g/mol. Its IUPAC name is 3-(3-methyl-8-aza-5-azoniaspiro[4.5]decan-8-yl)-1,2-benzothiazole.

Molecular Properties

Compound Name3-(3-methyl-8-aza-5-azoniaspiro[4.5]decan-8-yl)-1,2-benzothiazole
PubChem CID10810011
Molecular FormulaC16H22N3S+
Molecular Weight288.44 g/mol
Exact Mass288.15
IUPAC Name3-(3-methyl-8-aza-5-azoniaspiro[4.5]decan-8-yl)-1,2-benzothiazole
SMILESCC1CC[N+]2(CCN(c3nsc4ccccc34)CC2)C1
InChIInChI=1S/C16H22N3S/c1-13-6-9-19(12-13)10-7-18(8-11-19)16-14-4-2-3-5-15(14)20-17-16/h2-5,13H,6-12H2,1H3/q+1
InChIKeyNCJPSROKBBHUCF-UHFFFAOYSA-N
XLogP2.97
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-8-aza-5-azoniaspiro[4.5]decan-8-yl)-1,2-benzothiazole?
The IUPAC name of 3-(3-methyl-8-aza-5-azoniaspiro[4.5]decan-8-yl)-1,2-benzothiazole (CID 10810011) is 3-(3-methyl-8-aza-5-azoniaspiro[4.5]decan-8-yl)-1,2-benzothiazole.
What is the SMILES notation for 3-(3-methyl-8-aza-5-azoniaspiro[4.5]decan-8-yl)-1,2-benzothiazole?
The canonical SMILES for 3-(3-methyl-8-aza-5-azoniaspiro[4.5]decan-8-yl)-1,2-benzothiazole is CC1CC[N+]2(CCN(c3nsc4ccccc34)CC2)C1.
What is the InChIKey of 3-(3-methyl-8-aza-5-azoniaspiro[4.5]decan-8-yl)-1,2-benzothiazole?
The InChIKey is NCJPSROKBBHUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N3S/c1-13-6-9-19(12-13)10-7-18(8-11-19)16-14-4-2-3-5-15(14)20-17-16/h2-5,13H,6-12H2,1H3/q+1.
What are the key properties of 3-(3-methyl-8-aza-5-azoniaspiro[4.5]decan-8-yl)-1,2-benzothiazole?
3-(3-methyl-8-aza-5-azoniaspiro[4.5]decan-8-yl)-1,2-benzothiazole has a molecular weight of 288.44 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-8-aza-5-azoniaspiro[4.5]decan-8-yl)-1,2-benzothiazole is sourced from PubChem (CID 10810011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).