[4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]phenyl] 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate

C54H102N2O6Si2 — CID 168740856

About [4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]phenyl] 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate

[4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]phenyl] 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate (PubChem CID 168740856) has the molecular formula C54H102N2O6Si2 and a molecular weight of 931.59 g/mol. Its IUPAC name is [4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]phenyl] 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate.

Molecular Properties

• Compound Name: [4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]phenyl] 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate
• PubChem CID: 168740856
• Molecular Formula: C54H102N2O6Si2
• Molecular Weight: 931.59 g/mol
• Exact Mass: 930.73
• IUPAC Name: [4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]phenyl] 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate
• SMILES: CCCCCCCCCCC(CN(CCCC(=O)Oc1ccc(/C=C/C(=O)OCCCN(C)C)cc1)CC(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C54H102N2O6Si2/c1-15-17-19-21-23-25-27-29-33-49(61-63(11,12)53(3,4)5)45-56(46-50(62-64(13,14)54(6,7)8)34-30-28-26-24-22-20-18-16-2)43-31-35-52(58)60-48-39-36-47(37-40-48)38-41-51(57)59-44-32-42-55(9)10/h36-41,49-50H,15-35,42-46H2,1-14H3/b41-38+
• InChIKey: IYSZAUSNQRPKED-SACBSGMTSA-N
• XLogP: 15.02
• TPSA: 77.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.59
LogP ≤ 5	15.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]phenyl] 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate?

The IUPAC name of [4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]phenyl] 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate (CID 168740856) is [4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]phenyl] 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate.

What is the SMILES notation for [4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]phenyl] 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate?

The canonical SMILES for [4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]phenyl] 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate is CCCCCCCCCCC(CN(CCCC(=O)Oc1ccc(/C=C/C(=O)OCCCN(C)C)cc1)CC(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]phenyl] 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate?

The InChIKey is IYSZAUSNQRPKED-SACBSGMTSA-N. The full InChI is InChI=1S/C54H102N2O6Si2/c1-15-17-19-21-23-25-27-29-33-49(61-63(11,12)53(3,4)5)45-56(46-50(62-64(13,14)54(6,7)8)34-30-28-26-24-22-20-18-16-2)43-31-35-52(58)60-48-39-36-47(37-40-48)38-41-51(57)59-44-32-42-55(9)10/h36-41,49-50H,15-35,42-46H2,1-14H3/b41-38+.

What are the key properties of [4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]phenyl] 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate?

[4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]phenyl] 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate has a molecular weight of 931.59 g/mol, XLogP of 15.02, 37 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]phenyl] 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate is sourced from PubChem (CID 168740856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).