3-(dimethylamino)propyl 4-(2-butylheptanoyloxy)-1-[3-(4,4-dioctoxybutanoyloxy)propyl]pyrrolidine-2-carboxylate

C44H84N2O8 — CID 177227110

IUPAC3-(dimethylamino)propyl 4-(2-butylheptanoyloxy)-1-[3-(4,4-dioctoxybutanoyloxy)propyl]pyrrolidine-2-carboxylate
SMILESCCCCCCCCOC(CCC(=O)OCCCN1CC(OC(=O)C(CCCC)CCCCC)CC1C(=O)OCCCN(C)C)OCCCCCCCC
InChIInChI=1S/C44H84N2O8/c1-7-11-15-17-19-22-32-51-42(52-33-23-20-18-16-12-8-2)29-28-41(47)50-34-25-31-46-37-39(36-40(46)44(49)53-35-24-30-45(5)6)54-43(48)38(26-14-10-4)27-21-13-9-3/h38-40,42H,7-37H2,1-6H3
InChIKeyOLYYEIPUQKGTDL-UHFFFAOYSA-N
MW769.16 g/mol
LogP9.65
Rot. Bonds37

About 3-(dimethylamino)propyl 4-(2-butylheptanoyloxy)-1-[3-(4,4-dioctoxybutanoyloxy)propyl]pyrrolidine-2-carboxylate

3-(dimethylamino)propyl 4-(2-butylheptanoyloxy)-1-[3-(4,4-dioctoxybutanoyloxy)propyl]pyrrolidine-2-carboxylate (PubChem CID 177227110) has the molecular formula C44H84N2O8 and a molecular weight of 769.16 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 4-(2-butylheptanoyloxy)-1-[3-(4,4-dioctoxybutanoyloxy)propyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 4-(2-butylheptanoyloxy)-1-[3-(4,4-dioctoxybutanoyloxy)propyl]pyrrolidine-2-carboxylate
PubChem CID177227110
Molecular FormulaC44H84N2O8
Molecular Weight769.16 g/mol
Exact Mass768.62
IUPAC Name3-(dimethylamino)propyl 4-(2-butylheptanoyloxy)-1-[3-(4,4-dioctoxybutanoyloxy)propyl]pyrrolidine-2-carboxylate
SMILESCCCCCCCCOC(CCC(=O)OCCCN1CC(OC(=O)C(CCCC)CCCCC)CC1C(=O)OCCCN(C)C)OCCCCCCCC
InChIInChI=1S/C44H84N2O8/c1-7-11-15-17-19-22-32-51-42(52-33-23-20-18-16-12-8-2)29-28-41(47)50-34-25-31-46-37-39(36-40(46)44(49)53-35-24-30-45(5)6)54-43(48)38(26-14-10-4)27-21-13-9-3/h38-40,42H,7-37H2,1-6H3
InChIKeyOLYYEIPUQKGTDL-UHFFFAOYSA-N
XLogP9.65
TPSA103.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.16
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 4-(2-butylheptanoyloxy)-1-[3-(4,4-dioctoxybutanoyloxy)propyl]pyrrolidine-2-carboxylate?
The IUPAC name of 3-(dimethylamino)propyl 4-(2-butylheptanoyloxy)-1-[3-(4,4-dioctoxybutanoyloxy)propyl]pyrrolidine-2-carboxylate (CID 177227110) is 3-(dimethylamino)propyl 4-(2-butylheptanoyloxy)-1-[3-(4,4-dioctoxybutanoyloxy)propyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for 3-(dimethylamino)propyl 4-(2-butylheptanoyloxy)-1-[3-(4,4-dioctoxybutanoyloxy)propyl]pyrrolidine-2-carboxylate?
The canonical SMILES for 3-(dimethylamino)propyl 4-(2-butylheptanoyloxy)-1-[3-(4,4-dioctoxybutanoyloxy)propyl]pyrrolidine-2-carboxylate is CCCCCCCCOC(CCC(=O)OCCCN1CC(OC(=O)C(CCCC)CCCCC)CC1C(=O)OCCCN(C)C)OCCCCCCCC.
What is the InChIKey of 3-(dimethylamino)propyl 4-(2-butylheptanoyloxy)-1-[3-(4,4-dioctoxybutanoyloxy)propyl]pyrrolidine-2-carboxylate?
The InChIKey is OLYYEIPUQKGTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H84N2O8/c1-7-11-15-17-19-22-32-51-42(52-33-23-20-18-16-12-8-2)29-28-41(47)50-34-25-31-46-37-39(36-40(46)44(49)53-35-24-30-45(5)6)54-43(48)38(26-14-10-4)27-21-13-9-3/h38-40,42H,7-37H2,1-6H3.
What are the key properties of 3-(dimethylamino)propyl 4-(2-butylheptanoyloxy)-1-[3-(4,4-dioctoxybutanoyloxy)propyl]pyrrolidine-2-carboxylate?
3-(dimethylamino)propyl 4-(2-butylheptanoyloxy)-1-[3-(4,4-dioctoxybutanoyloxy)propyl]pyrrolidine-2-carboxylate has a molecular weight of 769.16 g/mol, XLogP of 9.65, 37 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 4-(2-butylheptanoyloxy)-1-[3-(4,4-dioctoxybutanoyloxy)propyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 177227110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).