6-O-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-[8-(dioctylamino)-8-oxooctanoyl]oxypropan-2-yl] 1-O-pentadecan-7-yl hexanedioate

C67H116N2O8Si — CID 175625749

IUPAC6-O-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-[8-(dioctylamino)-8-oxooctanoyl]oxypropan-2-yl] 1-O-pentadecan-7-yl hexanedioate
SMILESCCCCCCCCC(CCCCCC)OC(=O)CCCCC(=O)OC(COC(=O)CCCCCCC(=O)N(CCCCCCCC)CCCCCCCC)CN(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C67H116N2O8Si/c1-9-13-17-21-24-32-44-59(43-31-20-16-12-4)76-65(72)51-39-40-52-66(73)77-60(57-68(8)55-56-75-78(67(5,6)7,61-45-33-29-34-46-61)62-47-35-30-36-48-62)58-74-64(71)50-38-26-25-37-49-63(70)69(53-41-27-22-18-14-10-2)54-42-28-23-19-15-11-3/h29-30,33-36,45-48,59-60H,9-28,31-32,37-44,49-58H2,1-8H3
InChIKeyHMXGSQUDXFDQEJ-UHFFFAOYSA-N
MW1105.76 g/mol
LogP16.03
Rot. Bonds50

About 6-O-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-[8-(dioctylamino)-8-oxooctanoyl]oxypropan-2-yl] 1-O-pentadecan-7-yl hexanedioate

6-O-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-[8-(dioctylamino)-8-oxooctanoyl]oxypropan-2-yl] 1-O-pentadecan-7-yl hexanedioate (PubChem CID 175625749) has the molecular formula C67H116N2O8Si and a molecular weight of 1105.76 g/mol. Its IUPAC name is 6-O-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-[8-(dioctylamino)-8-oxooctanoyl]oxypropan-2-yl] 1-O-pentadecan-7-yl hexanedioate.

Molecular Properties

Compound Name6-O-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-[8-(dioctylamino)-8-oxooctanoyl]oxypropan-2-yl] 1-O-pentadecan-7-yl hexanedioate
PubChem CID175625749
Molecular FormulaC67H116N2O8Si
Molecular Weight1105.76 g/mol
Exact Mass1104.85
IUPAC Name6-O-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-[8-(dioctylamino)-8-oxooctanoyl]oxypropan-2-yl] 1-O-pentadecan-7-yl hexanedioate
SMILESCCCCCCCCC(CCCCCC)OC(=O)CCCCC(=O)OC(COC(=O)CCCCCCC(=O)N(CCCCCCCC)CCCCCCCC)CN(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C67H116N2O8Si/c1-9-13-17-21-24-32-44-59(43-31-20-16-12-4)76-65(72)51-39-40-52-66(73)77-60(57-68(8)55-56-75-78(67(5,6)7,61-45-33-29-34-46-61)62-47-35-30-36-48-62)58-74-64(71)50-38-26-25-37-49-63(70)69(53-41-27-22-18-14-10-2)54-42-28-23-19-15-11-3/h29-30,33-36,45-48,59-60H,9-28,31-32,37-44,49-58H2,1-8H3
InChIKeyHMXGSQUDXFDQEJ-UHFFFAOYSA-N
XLogP16.03
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds50
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.76
LogP ≤ 516.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-O-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-[8-(dioctylamino)-8-oxooctanoyl]oxypropan-2-yl] 1-O-pentadecan-7-yl hexanedioate?
The IUPAC name of 6-O-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-[8-(dioctylamino)-8-oxooctanoyl]oxypropan-2-yl] 1-O-pentadecan-7-yl hexanedioate (CID 175625749) is 6-O-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-[8-(dioctylamino)-8-oxooctanoyl]oxypropan-2-yl] 1-O-pentadecan-7-yl hexanedioate.
What is the SMILES notation for 6-O-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-[8-(dioctylamino)-8-oxooctanoyl]oxypropan-2-yl] 1-O-pentadecan-7-yl hexanedioate?
The canonical SMILES for 6-O-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-[8-(dioctylamino)-8-oxooctanoyl]oxypropan-2-yl] 1-O-pentadecan-7-yl hexanedioate is CCCCCCCCC(CCCCCC)OC(=O)CCCCC(=O)OC(COC(=O)CCCCCCC(=O)N(CCCCCCCC)CCCCCCCC)CN(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 6-O-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-[8-(dioctylamino)-8-oxooctanoyl]oxypropan-2-yl] 1-O-pentadecan-7-yl hexanedioate?
The InChIKey is HMXGSQUDXFDQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H116N2O8Si/c1-9-13-17-21-24-32-44-59(43-31-20-16-12-4)76-65(72)51-39-40-52-66(73)77-60(57-68(8)55-56-75-78(67(5,6)7,61-45-33-29-34-46-61)62-47-35-30-36-48-62)58-74-64(71)50-38-26-25-37-49-63(70)69(53-41-27-22-18-14-10-2)54-42-28-23-19-15-11-3/h29-30,33-36,45-48,59-60H,9-28,31-32,37-44,49-58H2,1-8H3.
What are the key properties of 6-O-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-[8-(dioctylamino)-8-oxooctanoyl]oxypropan-2-yl] 1-O-pentadecan-7-yl hexanedioate?
6-O-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-[8-(dioctylamino)-8-oxooctanoyl]oxypropan-2-yl] 1-O-pentadecan-7-yl hexanedioate has a molecular weight of 1105.76 g/mol, XLogP of 16.03, 50 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-3-[8-(dioctylamino)-8-oxooctanoyl]oxypropan-2-yl] 1-O-pentadecan-7-yl hexanedioate is sourced from PubChem (CID 175625749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).