(3aS,7aS)-N,1,3-trimethyl-2-oxido-N-(1,2,2-triphenyl-2-trimethylsilyloxyethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-amine

C32H44N3O2PSi — CID 100941303

IUPAC(3aS,7aS)-N,1,3-trimethyl-2-oxido-N-(1,2,2-triphenyl-2-trimethylsilyloxyethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-amine
SMILESCN(C(c1ccccc1)C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1)[P+]1([O-])N(C)[C@H]2CCCC[C@@H]2N1C
InChIInChI=1S/C32H44N3O2PSi/c1-33-29-24-16-17-25-30(29)34(2)38(33,36)35(3)31(26-18-10-7-11-19-26)32(37-39(4,5)6,27-20-12-8-13-21-27)28-22-14-9-15-23-28/h7-15,18-23,29-31H,16-17,24-25H2,1-6H3/t29-,30-,31?/m0/s1
InChIKeyFHCWQIHNPQUXIC-XPZBDPFPSA-N
MW561.78 g/mol
LogP6.68
Rot. Bonds8

About (3aS,7aS)-N,1,3-trimethyl-2-oxido-N-(1,2,2-triphenyl-2-trimethylsilyloxyethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-amine

(3aS,7aS)-N,1,3-trimethyl-2-oxido-N-(1,2,2-triphenyl-2-trimethylsilyloxyethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-amine (PubChem CID 100941303) has the molecular formula C32H44N3O2PSi and a molecular weight of 561.78 g/mol. Its IUPAC name is (3aS,7aS)-N,1,3-trimethyl-2-oxido-N-(1,2,2-triphenyl-2-trimethylsilyloxyethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-amine.

Molecular Properties

Compound Name(3aS,7aS)-N,1,3-trimethyl-2-oxido-N-(1,2,2-triphenyl-2-trimethylsilyloxyethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-amine
PubChem CID100941303
Molecular FormulaC32H44N3O2PSi
Molecular Weight561.78 g/mol
Exact Mass561.29
IUPAC Name(3aS,7aS)-N,1,3-trimethyl-2-oxido-N-(1,2,2-triphenyl-2-trimethylsilyloxyethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-amine
SMILESCN(C(c1ccccc1)C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1)[P+]1([O-])N(C)[C@H]2CCCC[C@@H]2N1C
InChIInChI=1S/C32H44N3O2PSi/c1-33-29-24-16-17-25-30(29)34(2)38(33,36)35(3)31(26-18-10-7-11-19-26)32(37-39(4,5)6,27-20-12-8-13-21-27)28-22-14-9-15-23-28/h7-15,18-23,29-31H,16-17,24-25H2,1-6H3/t29-,30-,31?/m0/s1
InChIKeyFHCWQIHNPQUXIC-XPZBDPFPSA-N
XLogP6.68
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.78
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,7aS)-N,1,3-trimethyl-2-oxido-N-(1,2,2-triphenyl-2-trimethylsilyloxyethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-N,1,3-trimethyl-2-oxido-N-(1,2,2-triphenyl-2-trimethylsilyloxyethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-amine?
The IUPAC name of (3aS,7aS)-N,1,3-trimethyl-2-oxido-N-(1,2,2-triphenyl-2-trimethylsilyloxyethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-amine (CID 100941303) is (3aS,7aS)-N,1,3-trimethyl-2-oxido-N-(1,2,2-triphenyl-2-trimethylsilyloxyethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-amine.
What is the SMILES notation for (3aS,7aS)-N,1,3-trimethyl-2-oxido-N-(1,2,2-triphenyl-2-trimethylsilyloxyethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-amine?
The canonical SMILES for (3aS,7aS)-N,1,3-trimethyl-2-oxido-N-(1,2,2-triphenyl-2-trimethylsilyloxyethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-amine is CN(C(c1ccccc1)C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1)[P+]1([O-])N(C)[C@H]2CCCC[C@@H]2N1C.
What is the InChIKey of (3aS,7aS)-N,1,3-trimethyl-2-oxido-N-(1,2,2-triphenyl-2-trimethylsilyloxyethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-amine?
The InChIKey is FHCWQIHNPQUXIC-XPZBDPFPSA-N. The full InChI is InChI=1S/C32H44N3O2PSi/c1-33-29-24-16-17-25-30(29)34(2)38(33,36)35(3)31(26-18-10-7-11-19-26)32(37-39(4,5)6,27-20-12-8-13-21-27)28-22-14-9-15-23-28/h7-15,18-23,29-31H,16-17,24-25H2,1-6H3/t29-,30-,31?/m0/s1.
What are the key properties of (3aS,7aS)-N,1,3-trimethyl-2-oxido-N-(1,2,2-triphenyl-2-trimethylsilyloxyethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-amine?
(3aS,7aS)-N,1,3-trimethyl-2-oxido-N-(1,2,2-triphenyl-2-trimethylsilyloxyethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-amine has a molecular weight of 561.78 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-N,1,3-trimethyl-2-oxido-N-(1,2,2-triphenyl-2-trimethylsilyloxyethyl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-ium-2-amine is sourced from PubChem (CID 100941303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).