S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate bromide

C20H26BrNO4S — CID 11317019

IUPACS-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate bromide
SMILESCC(=O)S[C@H]1CCOC(=O)[C@H]2[C@@H]1O[N+]1(Cc3ccccc3)CCCC[C@H]21.[Br-]
InChIInChI=1S/C20H26NO4S.BrH/c1-14(22)26-17-10-12-24-20(23)18-16-9-5-6-11-21(16,25-19(17)18)13-15-7-3-2-4-8-15;/h2-4,7-8,16-19H,5-6,9-13H2,1H3;1H/q+1;/p-1/t16-,17+,18-,19-,21?;/m1./s1
InChIKeyCJYSDCONQFZYAM-JUJROAPBSA-M
MW456.40 g/mol
LogP0.09
Rot. Bonds3

About S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate bromide

S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate bromide (PubChem CID 11317019) has the molecular formula C20H26BrNO4S and a molecular weight of 456.40 g/mol. Its IUPAC name is S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate bromide.

Molecular Properties

Compound NameS-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate bromide
PubChem CID11317019
Molecular FormulaC20H26BrNO4S
Molecular Weight456.40 g/mol
Exact Mass455.08
IUPAC NameS-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate bromide
SMILESCC(=O)S[C@H]1CCOC(=O)[C@H]2[C@@H]1O[N+]1(Cc3ccccc3)CCCC[C@H]21.[Br-]
InChIInChI=1S/C20H26NO4S.BrH/c1-14(22)26-17-10-12-24-20(23)18-16-9-5-6-11-21(16,25-19(17)18)13-15-7-3-2-4-8-15;/h2-4,7-8,16-19H,5-6,9-13H2,1H3;1H/q+1;/p-1/t16-,17+,18-,19-,21?;/m1./s1
InChIKeyCJYSDCONQFZYAM-JUJROAPBSA-M
XLogP0.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate bromide with MolForge

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Related Compounds

(1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide
CID 11485849
(1R,2R,9S,10S)-7-benzyl-10-phenylsulfanyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide
CID 11271798
(1R,2R,9S,10S)-7-benzyl-10-phenylsulfanyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one
CID 11271799
S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate
CID 11317020
[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate bromide
CID 11408040
[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate
CID 11408041
(1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one
CID 11485850
(1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide
CID 11488375
(1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one
CID 11488376
S-[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] ethanethioate bromide
CID 11775077
S-[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] ethanethioate
CID 11775078
(1R,2R,9S,10S)-10-phenylsulfanyl-8,13-dioxa-7-azatricyclo[7.5.0.02,7]tetradecan-14-one
CID 12994665

Frequently Asked Questions

What is the IUPAC name of S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate bromide?
The IUPAC name of S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate bromide (CID 11317019) is S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate bromide.
What is the SMILES notation for S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate bromide?
The canonical SMILES for S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate bromide is CC(=O)S[C@H]1CCOC(=O)[C@H]2[C@@H]1O[N+]1(Cc3ccccc3)CCCC[C@H]21.[Br-].
What is the InChIKey of S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate bromide?
The InChIKey is CJYSDCONQFZYAM-JUJROAPBSA-M. The full InChI is InChI=1S/C20H26NO4S.BrH/c1-14(22)26-17-10-12-24-20(23)18-16-9-5-6-11-21(16,25-19(17)18)13-15-7-3-2-4-8-15;/h2-4,7-8,16-19H,5-6,9-13H2,1H3;1H/q+1;/p-1/t16-,17+,18-,19-,21?;/m1./s1.
What are the key properties of S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate bromide?
S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate bromide has a molecular weight of 456.40 g/mol, XLogP of 0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate bromide is sourced from PubChem (CID 11317019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).