benzyl-[2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]-bis(prop-2-enyl)azanium

C25H35N2O3S+ — CID 102206523

IUPACbenzyl-[2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]-bis(prop-2-enyl)azanium
SMILESC=CC[N+](CC=C)(CC(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C)Cc1ccccc1
InChIInChI=1S/C25H35N2O3S/c1-5-14-27(15-6-2,17-20-10-8-7-9-11-20)18-23(28)26-22-16-21-12-13-25(22,24(21,3)4)19-31(26,29)30/h5-11,21-22H,1-2,12-19H2,3-4H3/q+1/t21-,22-,25-/m0/s1
InChIKeyYWGIFUUXQDZIHR-HWBMXIPRSA-N
MW443.63 g/mol
LogP3.74
Rot. Bonds8

About benzyl-[2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]-bis(prop-2-enyl)azanium

benzyl-[2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]-bis(prop-2-enyl)azanium (PubChem CID 102206523) has the molecular formula C25H35N2O3S+ and a molecular weight of 443.63 g/mol. Its IUPAC name is benzyl-[2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]-bis(prop-2-enyl)azanium.

Molecular Properties

Compound Namebenzyl-[2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]-bis(prop-2-enyl)azanium
PubChem CID102206523
Molecular FormulaC25H35N2O3S+
Molecular Weight443.63 g/mol
Exact Mass443.24
IUPAC Namebenzyl-[2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]-bis(prop-2-enyl)azanium
SMILESC=CC[N+](CC=C)(CC(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C)Cc1ccccc1
InChIInChI=1S/C25H35N2O3S/c1-5-14-27(15-6-2,17-20-10-8-7-9-11-20)18-23(28)26-22-16-21-12-13-25(22,24(21,3)4)19-31(26,29)30/h5-11,21-22H,1-2,12-19H2,3-4H3/q+1/t21-,22-,25-/m0/s1
InChIKeyYWGIFUUXQDZIHR-HWBMXIPRSA-N
XLogP3.74
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.63
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-[2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]-bis(prop-2-enyl)azanium?
The IUPAC name of benzyl-[2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]-bis(prop-2-enyl)azanium (CID 102206523) is benzyl-[2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]-bis(prop-2-enyl)azanium.
What is the SMILES notation for benzyl-[2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]-bis(prop-2-enyl)azanium?
The canonical SMILES for benzyl-[2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]-bis(prop-2-enyl)azanium is C=CC[N+](CC=C)(CC(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C)Cc1ccccc1.
What is the InChIKey of benzyl-[2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]-bis(prop-2-enyl)azanium?
The InChIKey is YWGIFUUXQDZIHR-HWBMXIPRSA-N. The full InChI is InChI=1S/C25H35N2O3S/c1-5-14-27(15-6-2,17-20-10-8-7-9-11-20)18-23(28)26-22-16-21-12-13-25(22,24(21,3)4)19-31(26,29)30/h5-11,21-22H,1-2,12-19H2,3-4H3/q+1/t21-,22-,25-/m0/s1.
What are the key properties of benzyl-[2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]-bis(prop-2-enyl)azanium?
benzyl-[2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]-bis(prop-2-enyl)azanium has a molecular weight of 443.63 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]-bis(prop-2-enyl)azanium is sourced from PubChem (CID 102206523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).