(1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium] bromide

C25H30BrNO4 — CID 10254920

IUPAC(1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium] bromide
SMILES[Br-].c1ccc(C2OC[C@H]3[C@@H](O2)[C@@H]2OC(c4ccccc4)OC[C@@H]2[N+]32CCCCC2)cc1
InChIInChI=1S/C25H30NO4.BrH/c1-4-10-18(11-5-1)24-27-16-20-22(29-24)23-21(26(20)14-8-3-9-15-26)17-28-25(30-23)19-12-6-2-7-13-19;/h1-2,4-7,10-13,20-25H,3,8-9,14-17H2;1H/q+1;/p-1/t20-,21-,22+,23+,24?,25?;/m0./s1
InChIKeyBMFIMSZKJNNGKO-QIFCNHLDSA-M
MW488.42 g/mol
LogP0.97
Rot. Bonds2

About (1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium] bromide

(1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium] bromide (PubChem CID 10254920) has the molecular formula C25H30BrNO4 and a molecular weight of 488.42 g/mol. Its IUPAC name is (1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium] bromide.

Molecular Properties

Compound Name(1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium] bromide
PubChem CID10254920
Molecular FormulaC25H30BrNO4
Molecular Weight488.42 g/mol
Exact Mass487.14
IUPAC Name(1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium] bromide
SMILES[Br-].c1ccc(C2OC[C@H]3[C@@H](O2)[C@@H]2OC(c4ccccc4)OC[C@@H]2[N+]32CCCCC2)cc1
InChIInChI=1S/C25H30NO4.BrH/c1-4-10-18(11-5-1)24-27-16-20-22(29-24)23-21(26(20)14-8-3-9-15-26)17-28-25(30-23)19-12-6-2-7-13-19;/h1-2,4-7,10-13,20-25H,3,8-9,14-17H2;1H/q+1;/p-1/t20-,21-,22+,23+,24?,25?;/m0./s1
InChIKeyBMFIMSZKJNNGKO-QIFCNHLDSA-M
XLogP0.97
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.42
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium] bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium] bromide?
The IUPAC name of (1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium] bromide (CID 10254920) is (1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium] bromide.
What is the SMILES notation for (1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium] bromide?
The canonical SMILES for (1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium] bromide is [Br-].c1ccc(C2OC[C@H]3[C@@H](O2)[C@@H]2OC(c4ccccc4)OC[C@@H]2[N+]32CCCCC2)cc1.
What is the InChIKey of (1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium] bromide?
The InChIKey is BMFIMSZKJNNGKO-QIFCNHLDSA-M. The full InChI is InChI=1S/C25H30NO4.BrH/c1-4-10-18(11-5-1)24-27-16-20-22(29-24)23-21(26(20)14-8-3-9-15-26)17-28-25(30-23)19-12-6-2-7-13-19;/h1-2,4-7,10-13,20-25H,3,8-9,14-17H2;1H/q+1;/p-1/t20-,21-,22+,23+,24?,25?;/m0./s1.
What are the key properties of (1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium] bromide?
(1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium] bromide has a molecular weight of 488.42 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S,9S)-4,12-diphenylspiro[3,5,11,13-tetraoxa-8-azoniatricyclo[7.4.0.02,7]tridecane-8,1'-azinan-1-ium] bromide is sourced from PubChem (CID 10254920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).