9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridin-1-ium-2-ylsulfonimidoyl)-3-azaspiro[5.5]undecane-8,10-dione

C26H30N3O3S+ — CID 164708868

IUPAC9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridin-1-ium-2-ylsulfonimidoyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILES[H]N=S(=O)(c1cccc[nH+]1)N1CCC2(CC1)CC(=O)C(c1c(C)cc(C#CC)cc1C)C(=O)C2
InChIInChI=1S/C26H29N3O3S/c1-4-7-20-14-18(2)24(19(3)15-20)25-21(30)16-26(17-22(25)31)9-12-29(13-10-26)33(27,32)23-8-5-6-11-28-23/h5-6,8,11,14-15,25,27H,9-10,12-13,16-17H2,1-3H3/p+1
InChIKeyZSCXSVJEJHQLBW-UHFFFAOYSA-O
MW464.61 g/mol
LogP3.61
Rot. Bonds3

About 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridin-1-ium-2-ylsulfonimidoyl)-3-azaspiro[5.5]undecane-8,10-dione

9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridin-1-ium-2-ylsulfonimidoyl)-3-azaspiro[5.5]undecane-8,10-dione (PubChem CID 164708868) has the molecular formula C26H30N3O3S+ and a molecular weight of 464.61 g/mol. Its IUPAC name is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridin-1-ium-2-ylsulfonimidoyl)-3-azaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridin-1-ium-2-ylsulfonimidoyl)-3-azaspiro[5.5]undecane-8,10-dione
PubChem CID164708868
Molecular FormulaC26H30N3O3S+
Molecular Weight464.61 g/mol
Exact Mass464.20
IUPAC Name9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridin-1-ium-2-ylsulfonimidoyl)-3-azaspiro[5.5]undecane-8,10-dione
SMILES[H]N=S(=O)(c1cccc[nH+]1)N1CCC2(CC1)CC(=O)C(c1c(C)cc(C#CC)cc1C)C(=O)C2
InChIInChI=1S/C26H29N3O3S/c1-4-7-20-14-18(2)24(19(3)15-20)25-21(30)16-26(17-22(25)31)9-12-29(13-10-26)33(27,32)23-8-5-6-11-28-23/h5-6,8,11,14-15,25,27H,9-10,12-13,16-17H2,1-3H3/p+1
InChIKeyZSCXSVJEJHQLBW-UHFFFAOYSA-O
XLogP3.61
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridin-1-ium-2-ylsulfonimidoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridin-1-ium-2-ylsulfonimidoyl)-3-azaspiro[5.5]undecane-8,10-dione (CID 164708868) is 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridin-1-ium-2-ylsulfonimidoyl)-3-azaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridin-1-ium-2-ylsulfonimidoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridin-1-ium-2-ylsulfonimidoyl)-3-azaspiro[5.5]undecane-8,10-dione is [H]N=S(=O)(c1cccc[nH+]1)N1CCC2(CC1)CC(=O)C(c1c(C)cc(C#CC)cc1C)C(=O)C2.
What is the InChIKey of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridin-1-ium-2-ylsulfonimidoyl)-3-azaspiro[5.5]undecane-8,10-dione?
The InChIKey is ZSCXSVJEJHQLBW-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29N3O3S/c1-4-7-20-14-18(2)24(19(3)15-20)25-21(30)16-26(17-22(25)31)9-12-29(13-10-26)33(27,32)23-8-5-6-11-28-23/h5-6,8,11,14-15,25,27H,9-10,12-13,16-17H2,1-3H3/p+1.
What are the key properties of 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridin-1-ium-2-ylsulfonimidoyl)-3-azaspiro[5.5]undecane-8,10-dione?
9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridin-1-ium-2-ylsulfonimidoyl)-3-azaspiro[5.5]undecane-8,10-dione has a molecular weight of 464.61 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethyl-4-prop-1-ynylphenyl)-3-(pyridin-1-ium-2-ylsulfonimidoyl)-3-azaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 164708868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).