8-O-[3-[methyl(propan-2-yl)amino]propyl] 1-O,16-O-bis(3-pentyloctyl) hexadecane-1,8,16-tricarboxylate

C52H101NO6 — CID 129287902

IUPAC8-O-[3-[methyl(propan-2-yl)amino]propyl] 1-O,16-O-bis(3-pentyloctyl) hexadecane-1,8,16-tricarboxylate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)C(=O)OCCCN(C)C(C)C
InChIInChI=1S/C52H101NO6/c1-8-12-23-32-47(33-24-13-9-2)40-44-57-50(54)38-29-21-17-16-19-27-36-49(52(56)59-43-31-42-53(7)46(5)6)37-28-20-18-22-30-39-51(55)58-45-41-48(34-25-14-10-3)35-26-15-11-4/h46-49H,8-45H2,1-7H3
InChIKeyWTPWIDPKWQNDTH-UHFFFAOYSA-N
MW836.38 g/mol
LogP15.15
Rot. Bonds45

About 8-O-[3-[methyl(propan-2-yl)amino]propyl] 1-O,16-O-bis(3-pentyloctyl) hexadecane-1,8,16-tricarboxylate

8-O-[3-[methyl(propan-2-yl)amino]propyl] 1-O,16-O-bis(3-pentyloctyl) hexadecane-1,8,16-tricarboxylate (PubChem CID 129287902) has the molecular formula C52H101NO6 and a molecular weight of 836.38 g/mol. Its IUPAC name is 8-O-[3-[methyl(propan-2-yl)amino]propyl] 1-O,16-O-bis(3-pentyloctyl) hexadecane-1,8,16-tricarboxylate.

Molecular Properties

Compound Name8-O-[3-[methyl(propan-2-yl)amino]propyl] 1-O,16-O-bis(3-pentyloctyl) hexadecane-1,8,16-tricarboxylate
PubChem CID129287902
Molecular FormulaC52H101NO6
Molecular Weight836.38 g/mol
Exact Mass835.76
IUPAC Name8-O-[3-[methyl(propan-2-yl)amino]propyl] 1-O,16-O-bis(3-pentyloctyl) hexadecane-1,8,16-tricarboxylate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)C(=O)OCCCN(C)C(C)C
InChIInChI=1S/C52H101NO6/c1-8-12-23-32-47(33-24-13-9-2)40-44-57-50(54)38-29-21-17-16-19-27-36-49(52(56)59-43-31-42-53(7)46(5)6)37-28-20-18-22-30-39-51(55)58-45-41-48(34-25-14-10-3)35-26-15-11-4/h46-49H,8-45H2,1-7H3
InChIKeyWTPWIDPKWQNDTH-UHFFFAOYSA-N
XLogP15.15
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.38
LogP ≤ 515.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-O-[3-[methyl(propan-2-yl)amino]propyl] 1-O,16-O-bis(3-pentyloctyl) hexadecane-1,8,16-tricarboxylate with MolForge

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Related Compounds

1-O-[3-[methyl(propan-2-yl)amino]propyl] 10-O-(3-pentyloctyl) decanedioate
CID 166970075
dibutyl 2-octyldecanedioate
CID 126512555
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
bis(3-pentyloctyl) 8-[2-(dimethylamino)ethyl]heptadecanedioate
CID 118403697
diheptyl 2-nonylhexanedioate
CID 175119846
diheptyl 2-octylhexanedioate
CID 138677081
1-O-[11-[2-[9-[3-(dimethylamino)propoxycarbonyl]-17-(5-methyl-2-propan-2-ylhexoxy)-17-oxoheptadecanoyl]oxyethyl]-5,7-dimethylhexadecyl] 7-O-[3-(dimethylamino)propyl] 15-O-(3-pentyloctyl) pentadecane-1,7,15-tricarboxylate
CID 167034731
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
bis(3-pentyloctyl) 6-oxohexadecanedioate
CID 168798921
3-(dimethylamino)propyl 12-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]dodecanoate
CID 118403754

Frequently Asked Questions

What is the IUPAC name of 8-O-[3-[methyl(propan-2-yl)amino]propyl] 1-O,16-O-bis(3-pentyloctyl) hexadecane-1,8,16-tricarboxylate?
The IUPAC name of 8-O-[3-[methyl(propan-2-yl)amino]propyl] 1-O,16-O-bis(3-pentyloctyl) hexadecane-1,8,16-tricarboxylate (CID 129287902) is 8-O-[3-[methyl(propan-2-yl)amino]propyl] 1-O,16-O-bis(3-pentyloctyl) hexadecane-1,8,16-tricarboxylate.
What is the SMILES notation for 8-O-[3-[methyl(propan-2-yl)amino]propyl] 1-O,16-O-bis(3-pentyloctyl) hexadecane-1,8,16-tricarboxylate?
The canonical SMILES for 8-O-[3-[methyl(propan-2-yl)amino]propyl] 1-O,16-O-bis(3-pentyloctyl) hexadecane-1,8,16-tricarboxylate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)C(=O)OCCCN(C)C(C)C.
What is the InChIKey of 8-O-[3-[methyl(propan-2-yl)amino]propyl] 1-O,16-O-bis(3-pentyloctyl) hexadecane-1,8,16-tricarboxylate?
The InChIKey is WTPWIDPKWQNDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H101NO6/c1-8-12-23-32-47(33-24-13-9-2)40-44-57-50(54)38-29-21-17-16-19-27-36-49(52(56)59-43-31-42-53(7)46(5)6)37-28-20-18-22-30-39-51(55)58-45-41-48(34-25-14-10-3)35-26-15-11-4/h46-49H,8-45H2,1-7H3.
What are the key properties of 8-O-[3-[methyl(propan-2-yl)amino]propyl] 1-O,16-O-bis(3-pentyloctyl) hexadecane-1,8,16-tricarboxylate?
8-O-[3-[methyl(propan-2-yl)amino]propyl] 1-O,16-O-bis(3-pentyloctyl) hexadecane-1,8,16-tricarboxylate has a molecular weight of 836.38 g/mol, XLogP of 15.15, 45 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-[3-[methyl(propan-2-yl)amino]propyl] 1-O,16-O-bis(3-pentyloctyl) hexadecane-1,8,16-tricarboxylate is sourced from PubChem (CID 129287902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).