3-(dimethylamino)propyl 12-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]dodecanoate

C51H99NO6 — CID 118403754

IUPAC3-(dimethylamino)propyl 12-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]dodecanoate
SMILESCCCCCC(CCCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)C(=O)OCCCN(C)C
InChIInChI=1S/C51H99NO6/c1-7-11-25-34-46(35-26-12-8-2)44-49(53)56-41-31-23-19-16-15-17-21-29-38-48(51(55)58-43-33-40-52(5)6)39-30-22-18-20-24-32-42-57-50(54)45-47(36-27-13-9-3)37-28-14-10-4/h46-48H,7-45H2,1-6H3
InChIKeyXSJAZDGQCCVXDF-UHFFFAOYSA-N
MW822.35 g/mol
LogP14.76
Rot. Bonds45

About 3-(dimethylamino)propyl 12-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]dodecanoate

3-(dimethylamino)propyl 12-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]dodecanoate (PubChem CID 118403754) has the molecular formula C51H99NO6 and a molecular weight of 822.35 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 12-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]dodecanoate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 12-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]dodecanoate
PubChem CID118403754
Molecular FormulaC51H99NO6
Molecular Weight822.35 g/mol
Exact Mass821.75
IUPAC Name3-(dimethylamino)propyl 12-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]dodecanoate
SMILESCCCCCC(CCCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)C(=O)OCCCN(C)C
InChIInChI=1S/C51H99NO6/c1-7-11-25-34-46(35-26-12-8-2)44-49(53)56-41-31-23-19-16-15-17-21-29-38-48(51(55)58-43-33-40-52(5)6)39-30-22-18-20-24-32-42-57-50(54)45-47(36-27-13-9-3)37-28-14-10-4/h46-48H,7-45H2,1-6H3
InChIKeyXSJAZDGQCCVXDF-UHFFFAOYSA-N
XLogP14.76
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.35
LogP ≤ 514.76
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 3-(dimethylamino)propyl 12-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]dodecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(dimethylamino)propyl 2-butyloctanoate
CID 139372197
3-(dimethylamino)propyl 2-butylheptanoate
CID 90858053
4-O-[3-(dimethylamino)propyl] 1-O-[4-(2-hexyldecanoyloxy)butyl] 2-[6-(2-hexyldecanoyloxy)hexanoyloxy]butanedioate
CID 177148986
nonyl 3-butyloctadecanoate
CID 175017137
azane;octyl 3-octylundecanoate
CID 175071049
9-[4-(dimethylamino)butoxy-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 134498199
[8-[2-[3-(dimethylamino)propyl-(ethylcarbamoyl)amino]-2-oxoethyl]-15-(2-hexyldecanoyloxy)pentadecyl] 2-hexyldecanoate
CID 177188906
butyl 3-dodecylheptadecanoate
CID 23148765
9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate
CID 167404985
dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 175544449
[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
CID 130176902
decyl 2-hexylpentadecanoate
CID 175318740

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 12-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]dodecanoate?
The IUPAC name of 3-(dimethylamino)propyl 12-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]dodecanoate (CID 118403754) is 3-(dimethylamino)propyl 12-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]dodecanoate.
What is the SMILES notation for 3-(dimethylamino)propyl 12-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]dodecanoate?
The canonical SMILES for 3-(dimethylamino)propyl 12-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]dodecanoate is CCCCCC(CCCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCCC)CCCCC)C(=O)OCCCN(C)C.
What is the InChIKey of 3-(dimethylamino)propyl 12-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]dodecanoate?
The InChIKey is XSJAZDGQCCVXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H99NO6/c1-7-11-25-34-46(35-26-12-8-2)44-49(53)56-41-31-23-19-16-15-17-21-29-38-48(51(55)58-43-33-40-52(5)6)39-30-22-18-20-24-32-42-57-50(54)45-47(36-27-13-9-3)37-28-14-10-4/h46-48H,7-45H2,1-6H3.
What are the key properties of 3-(dimethylamino)propyl 12-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]dodecanoate?
3-(dimethylamino)propyl 12-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]dodecanoate has a molecular weight of 822.35 g/mol, XLogP of 14.76, 45 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 12-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]dodecanoate is sourced from PubChem (CID 118403754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).