N,N'-bis[(1R,2R,3aS,7aR)-1-[2-[dimethyl(phenyl)silyl]ethynyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]propane-1,3-diamine

C41H58N2Si2 — CID 11061226

IUPACN,N'-bis[(1R,2R,3aS,7aR)-1-[2-[dimethyl(phenyl)silyl]ethynyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]propane-1,3-diamine
SMILESC[Si](C)(C#C[C@H]1[C@@H]2CCCC[C@H]2C[C@H]1NCCCN[C@@H]1C[C@@H]2CCCC[C@H]2[C@@H]1C#C[Si](C)(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C41H58N2Si2/c1-44(2,34-18-7-5-8-19-34)28-24-38-36-22-13-11-16-32(36)30-40(38)42-26-15-27-43-41-31-33-17-12-14-23-37(33)39(41)25-29-45(3,4)35-20-9-6-10-21-35/h5-10,18-21,32-33,36-43H,11-17,22-23,26-27,30-31H2,1-4H3/t32-,33-,36+,37+,38-,39-,40+,41+/m0/s1
InChIKeyJTEATAHBAXACJP-IPFHOBHKSA-N
MW635.10 g/mol
LogP7.26
Rot. Bonds8

About N,N'-bis[(1R,2R,3aS,7aR)-1-[2-[dimethyl(phenyl)silyl]ethynyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]propane-1,3-diamine

N,N'-bis[(1R,2R,3aS,7aR)-1-[2-[dimethyl(phenyl)silyl]ethynyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]propane-1,3-diamine (PubChem CID 11061226) has the molecular formula C41H58N2Si2 and a molecular weight of 635.10 g/mol. Its IUPAC name is N,N'-bis[(1R,2R,3aS,7aR)-1-[2-[dimethyl(phenyl)silyl]ethynyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN,N'-bis[(1R,2R,3aS,7aR)-1-[2-[dimethyl(phenyl)silyl]ethynyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]propane-1,3-diamine
PubChem CID11061226
Molecular FormulaC41H58N2Si2
Molecular Weight635.10 g/mol
Exact Mass634.41
IUPAC NameN,N'-bis[(1R,2R,3aS,7aR)-1-[2-[dimethyl(phenyl)silyl]ethynyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]propane-1,3-diamine
SMILESC[Si](C)(C#C[C@H]1[C@@H]2CCCC[C@H]2C[C@H]1NCCCN[C@@H]1C[C@@H]2CCCC[C@H]2[C@@H]1C#C[Si](C)(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C41H58N2Si2/c1-44(2,34-18-7-5-8-19-34)28-24-38-36-22-13-11-16-32(36)30-40(38)42-26-15-27-43-41-31-33-17-12-14-23-37(33)39(41)25-29-45(3,4)35-20-9-6-10-21-35/h5-10,18-21,32-33,36-43H,11-17,22-23,26-27,30-31H2,1-4H3/t32-,33-,36+,37+,38-,39-,40+,41+/m0/s1
InChIKeyJTEATAHBAXACJP-IPFHOBHKSA-N
XLogP7.26
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.10
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(1R,2R,3aS,7aR)-1-[2-[dimethyl(phenyl)silyl]ethynyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]propane-1,3-diamine?
The IUPAC name of N,N'-bis[(1R,2R,3aS,7aR)-1-[2-[dimethyl(phenyl)silyl]ethynyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]propane-1,3-diamine (CID 11061226) is N,N'-bis[(1R,2R,3aS,7aR)-1-[2-[dimethyl(phenyl)silyl]ethynyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]propane-1,3-diamine.
What is the SMILES notation for N,N'-bis[(1R,2R,3aS,7aR)-1-[2-[dimethyl(phenyl)silyl]ethynyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]propane-1,3-diamine?
The canonical SMILES for N,N'-bis[(1R,2R,3aS,7aR)-1-[2-[dimethyl(phenyl)silyl]ethynyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]propane-1,3-diamine is C[Si](C)(C#C[C@H]1[C@@H]2CCCC[C@H]2C[C@H]1NCCCN[C@@H]1C[C@@H]2CCCC[C@H]2[C@@H]1C#C[Si](C)(C)c1ccccc1)c1ccccc1.
What is the InChIKey of N,N'-bis[(1R,2R,3aS,7aR)-1-[2-[dimethyl(phenyl)silyl]ethynyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]propane-1,3-diamine?
The InChIKey is JTEATAHBAXACJP-IPFHOBHKSA-N. The full InChI is InChI=1S/C41H58N2Si2/c1-44(2,34-18-7-5-8-19-34)28-24-38-36-22-13-11-16-32(36)30-40(38)42-26-15-27-43-41-31-33-17-12-14-23-37(33)39(41)25-29-45(3,4)35-20-9-6-10-21-35/h5-10,18-21,32-33,36-43H,11-17,22-23,26-27,30-31H2,1-4H3/t32-,33-,36+,37+,38-,39-,40+,41+/m0/s1.
What are the key properties of N,N'-bis[(1R,2R,3aS,7aR)-1-[2-[dimethyl(phenyl)silyl]ethynyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]propane-1,3-diamine?
N,N'-bis[(1R,2R,3aS,7aR)-1-[2-[dimethyl(phenyl)silyl]ethynyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]propane-1,3-diamine has a molecular weight of 635.10 g/mol, XLogP of 7.26, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(1R,2R,3aS,7aR)-1-[2-[dimethyl(phenyl)silyl]ethynyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl]propane-1,3-diamine is sourced from PubChem (CID 11061226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).