4-O-[3-(dimethylamino)propyl] 1-O-[4-(2-hexyldecanoyloxy)butyl] 2-[6-(2-hexyldecanoyloxy)hexanoyloxy]butanedioate

C51H95NO10 — CID 177148986

IUPAC4-O-[3-(dimethylamino)propyl] 1-O-[4-(2-hexyldecanoyloxy)butyl] 2-[6-(2-hexyldecanoyloxy)hexanoyloxy]butanedioate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCC(=O)OC(CC(=O)OCCCN(C)C)C(=O)OCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C51H95NO10/c1-7-11-15-19-21-26-35-44(33-24-17-13-9-3)49(55)59-39-29-23-28-37-47(53)62-46(43-48(54)58-42-32-38-52(5)6)51(57)61-41-31-30-40-60-50(56)45(34-25-18-14-10-4)36-27-22-20-16-12-8-2/h44-46H,7-43H2,1-6H3
InChIKeyBYOKPGAMZTXLCE-UHFFFAOYSA-N
MW882.32 g/mol
LogP12.43
Rot. Bonds45

About 4-O-[3-(dimethylamino)propyl] 1-O-[4-(2-hexyldecanoyloxy)butyl] 2-[6-(2-hexyldecanoyloxy)hexanoyloxy]butanedioate

4-O-[3-(dimethylamino)propyl] 1-O-[4-(2-hexyldecanoyloxy)butyl] 2-[6-(2-hexyldecanoyloxy)hexanoyloxy]butanedioate (PubChem CID 177148986) has the molecular formula C51H95NO10 and a molecular weight of 882.32 g/mol. Its IUPAC name is 4-O-[3-(dimethylamino)propyl] 1-O-[4-(2-hexyldecanoyloxy)butyl] 2-[6-(2-hexyldecanoyloxy)hexanoyloxy]butanedioate.

Molecular Properties

Compound Name4-O-[3-(dimethylamino)propyl] 1-O-[4-(2-hexyldecanoyloxy)butyl] 2-[6-(2-hexyldecanoyloxy)hexanoyloxy]butanedioate
PubChem CID177148986
Molecular FormulaC51H95NO10
Molecular Weight882.32 g/mol
Exact Mass881.70
IUPAC Name4-O-[3-(dimethylamino)propyl] 1-O-[4-(2-hexyldecanoyloxy)butyl] 2-[6-(2-hexyldecanoyloxy)hexanoyloxy]butanedioate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCC(=O)OC(CC(=O)OCCCN(C)C)C(=O)OCCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C51H95NO10/c1-7-11-15-19-21-26-35-44(33-24-17-13-9-3)49(55)59-39-29-23-28-37-47(53)62-46(43-48(54)58-42-32-38-52(5)6)51(57)61-41-31-30-40-60-50(56)45(34-25-18-14-10-4)36-27-22-20-16-12-8-2/h44-46H,7-43H2,1-6H3
InChIKeyBYOKPGAMZTXLCE-UHFFFAOYSA-N
XLogP12.43
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds45
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.32
LogP ≤ 512.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 175544449
[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
CID 130176902
3-(dimethylamino)propyl 12-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]dodecanoate
CID 118403754
[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate
CID 171051915
3-(dimethylamino)propyl 2-butyloctanoate
CID 139372197
3-(dimethylamino)propyl 2-butylheptanoate
CID 90858053
[6-[2-[4-(dimethylamino)butanoyloxy]-5-hexyltridecoxy]-6-oxohexyl] 2-hexyldecanoate
CID 175445264
dibutyl 2-octyldecanedioate
CID 126512555
diheptyl 2-nonylhexanedioate
CID 175119846
diheptyl 2-octylhexanedioate
CID 138677081
3-(dimethylamino)propyl 9-methyloctadecanoate
CID 89159646
2-[5-(dimethylamino)pentanoyloxy]propyl 2-heptylundecanoate
CID 170054159

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-(dimethylamino)propyl] 1-O-[4-(2-hexyldecanoyloxy)butyl] 2-[6-(2-hexyldecanoyloxy)hexanoyloxy]butanedioate?
The IUPAC name of 4-O-[3-(dimethylamino)propyl] 1-O-[4-(2-hexyldecanoyloxy)butyl] 2-[6-(2-hexyldecanoyloxy)hexanoyloxy]butanedioate (CID 177148986) is 4-O-[3-(dimethylamino)propyl] 1-O-[4-(2-hexyldecanoyloxy)butyl] 2-[6-(2-hexyldecanoyloxy)hexanoyloxy]butanedioate.
What is the SMILES notation for 4-O-[3-(dimethylamino)propyl] 1-O-[4-(2-hexyldecanoyloxy)butyl] 2-[6-(2-hexyldecanoyloxy)hexanoyloxy]butanedioate?
The canonical SMILES for 4-O-[3-(dimethylamino)propyl] 1-O-[4-(2-hexyldecanoyloxy)butyl] 2-[6-(2-hexyldecanoyloxy)hexanoyloxy]butanedioate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCC(=O)OC(CC(=O)OCCCN(C)C)C(=O)OCCCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 4-O-[3-(dimethylamino)propyl] 1-O-[4-(2-hexyldecanoyloxy)butyl] 2-[6-(2-hexyldecanoyloxy)hexanoyloxy]butanedioate?
The InChIKey is BYOKPGAMZTXLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H95NO10/c1-7-11-15-19-21-26-35-44(33-24-17-13-9-3)49(55)59-39-29-23-28-37-47(53)62-46(43-48(54)58-42-32-38-52(5)6)51(57)61-41-31-30-40-60-50(56)45(34-25-18-14-10-4)36-27-22-20-16-12-8-2/h44-46H,7-43H2,1-6H3.
What are the key properties of 4-O-[3-(dimethylamino)propyl] 1-O-[4-(2-hexyldecanoyloxy)butyl] 2-[6-(2-hexyldecanoyloxy)hexanoyloxy]butanedioate?
4-O-[3-(dimethylamino)propyl] 1-O-[4-(2-hexyldecanoyloxy)butyl] 2-[6-(2-hexyldecanoyloxy)hexanoyloxy]butanedioate has a molecular weight of 882.32 g/mol, XLogP of 12.43, 45 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-(dimethylamino)propyl] 1-O-[4-(2-hexyldecanoyloxy)butyl] 2-[6-(2-hexyldecanoyloxy)hexanoyloxy]butanedioate is sourced from PubChem (CID 177148986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).