(1S,2S,6R)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one bromide

C22H25BrN2OS — CID 71623254

IUPAC(1S,2S,6R)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one bromide
SMILESO=C1N(Cc2ccccc2)[C@H]2[C@H](C[S+]3CCC[C@@H]23)N1Cc1ccccc1.[Br-]
InChIInChI=1S/C22H25N2OS.BrH/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18;/h1-6,8-11,19-21H,7,12-16H2;1H/q+1;/p-1/t19-,20-,21-,26?;/m0./s1
InChIKeyRLXRHLGEJDJGKC-SUQIFGLUSA-M
MW445.43 g/mol
LogP0.66
Rot. Bonds4

About (1S,2S,6R)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one bromide

(1S,2S,6R)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one bromide (PubChem CID 71623254) has the molecular formula C22H25BrN2OS and a molecular weight of 445.43 g/mol. Its IUPAC name is (1S,2S,6R)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one bromide.

Molecular Properties

Compound Name(1S,2S,6R)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one bromide
PubChem CID71623254
Molecular FormulaC22H25BrN2OS
Molecular Weight445.43 g/mol
Exact Mass444.09
IUPAC Name(1S,2S,6R)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one bromide
SMILESO=C1N(Cc2ccccc2)[C@H]2[C@H](C[S+]3CCC[C@@H]23)N1Cc1ccccc1.[Br-]
InChIInChI=1S/C22H25N2OS.BrH/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18;/h1-6,8-11,19-21H,7,12-16H2;1H/q+1;/p-1/t19-,20-,21-,26?;/m0./s1
InChIKeyRLXRHLGEJDJGKC-SUQIFGLUSA-M
XLogP0.66
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one bromide?
The IUPAC name of (1S,2S,6R)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one bromide (CID 71623254) is (1S,2S,6R)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one bromide.
What is the SMILES notation for (1S,2S,6R)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one bromide?
The canonical SMILES for (1S,2S,6R)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one bromide is O=C1N(Cc2ccccc2)[C@H]2[C@H](C[S+]3CCC[C@@H]23)N1Cc1ccccc1.[Br-].
What is the InChIKey of (1S,2S,6R)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one bromide?
The InChIKey is RLXRHLGEJDJGKC-SUQIFGLUSA-M. The full InChI is InChI=1S/C22H25N2OS.BrH/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18;/h1-6,8-11,19-21H,7,12-16H2;1H/q+1;/p-1/t19-,20-,21-,26?;/m0./s1.
What are the key properties of (1S,2S,6R)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one bromide?
(1S,2S,6R)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one bromide has a molecular weight of 445.43 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R)-3,5-dibenzyl-8-thionia-3,5-diazatricyclo[6.3.0.02,6]undecan-4-one bromide is sourced from PubChem (CID 71623254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).