[3-(dimethylamino)-2-(12-phenylmethoxydodecanoyloxy)propyl] 12-phenylmethoxydodecanoate

C43H69NO6 — CID 68903532

IUPAC[3-(dimethylamino)-2-(12-phenylmethoxydodecanoyloxy)propyl] 12-phenylmethoxydodecanoate
SMILESCN(C)CC(COC(=O)CCCCCCCCCCCOCc1ccccc1)OC(=O)CCCCCCCCCCCOCc1ccccc1
InChIInChI=1S/C43H69NO6/c1-44(2)35-41(50-43(46)32-24-14-10-6-4-8-12-16-26-34-48-37-40-29-21-18-22-30-40)38-49-42(45)31-23-13-9-5-3-7-11-15-25-33-47-36-39-27-19-17-20-28-39/h17-22,27-30,41H,3-16,23-26,31-38H2,1-2H3
InChIKeyYAQJDPPWLJTPTG-UHFFFAOYSA-N
MW696.03 g/mol
LogP10.24
Rot. Bonds33

About [3-(dimethylamino)-2-(12-phenylmethoxydodecanoyloxy)propyl] 12-phenylmethoxydodecanoate

[3-(dimethylamino)-2-(12-phenylmethoxydodecanoyloxy)propyl] 12-phenylmethoxydodecanoate (PubChem CID 68903532) has the molecular formula C43H69NO6 and a molecular weight of 696.03 g/mol. Its IUPAC name is [3-(dimethylamino)-2-(12-phenylmethoxydodecanoyloxy)propyl] 12-phenylmethoxydodecanoate.

Molecular Properties

Compound Name[3-(dimethylamino)-2-(12-phenylmethoxydodecanoyloxy)propyl] 12-phenylmethoxydodecanoate
PubChem CID68903532
Molecular FormulaC43H69NO6
Molecular Weight696.03 g/mol
Exact Mass695.51
IUPAC Name[3-(dimethylamino)-2-(12-phenylmethoxydodecanoyloxy)propyl] 12-phenylmethoxydodecanoate
SMILESCN(C)CC(COC(=O)CCCCCCCCCCCOCc1ccccc1)OC(=O)CCCCCCCCCCCOCc1ccccc1
InChIInChI=1S/C43H69NO6/c1-44(2)35-41(50-43(46)32-24-14-10-6-4-8-12-16-26-34-48-37-40-29-21-18-22-30-40)38-49-42(45)31-23-13-9-5-3-7-11-15-25-33-47-36-39-27-19-17-20-28-39/h17-22,27-30,41H,3-16,23-26,31-38H2,1-2H3
InChIKeyYAQJDPPWLJTPTG-UHFFFAOYSA-N
XLogP10.24
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.03
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-(dimethylamino)-2-(12-phenylmethoxydodecanoyloxy)propyl] 12-phenylmethoxydodecanoate 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

Dimenoxadol
CID 17036
Pargeverine
CID 17700
Denaverine
CID 71130
Benzeneacetic acid, alpha-(2-ethylbutoxy)-alpha-phenyl-, 2-(dimethylamino)ethyl ester, hydrochloride (1:1)
CID 9866796
Benzeneacetic Acid, alpha-phenyl-alpha-(2-propyn-1-yloxy)-, 2-(dimethylamino)ethyl Ester, Hydrochloride (1:1)
CID 53398649
Elucaine
CID 32331
Cinnamaverine
CID 193981
Propanocaine
CID 71631
Acetic acid, 2,2-diphenyl-2-ethoxy-, (3-(diethylamino)propyl) ester, hydrochloride
CID 2830874
3-{[ethoxy(diphenyl)acetyl]oxy}-N,N-diethyl-N-methyl-1-propanaminium methyl sulfate
CID 2830877
3-(Diethylamino)-2-hydroxypropyl 2-ethoxy-2,2-diphenylacetate hydrochloride
CID 6603035
(1-Morpholin-4-yl-3-phenylmethoxypropan-2-yl) 2-phenylacetate;hydrochloride
CID 6603439

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)-2-(12-phenylmethoxydodecanoyloxy)propyl] 12-phenylmethoxydodecanoate?
The IUPAC name of [3-(dimethylamino)-2-(12-phenylmethoxydodecanoyloxy)propyl] 12-phenylmethoxydodecanoate (CID 68903532) is [3-(dimethylamino)-2-(12-phenylmethoxydodecanoyloxy)propyl] 12-phenylmethoxydodecanoate.
What is the SMILES notation for [3-(dimethylamino)-2-(12-phenylmethoxydodecanoyloxy)propyl] 12-phenylmethoxydodecanoate?
The canonical SMILES for [3-(dimethylamino)-2-(12-phenylmethoxydodecanoyloxy)propyl] 12-phenylmethoxydodecanoate is CN(C)CC(COC(=O)CCCCCCCCCCCOCc1ccccc1)OC(=O)CCCCCCCCCCCOCc1ccccc1.
What is the InChIKey of [3-(dimethylamino)-2-(12-phenylmethoxydodecanoyloxy)propyl] 12-phenylmethoxydodecanoate?
The InChIKey is YAQJDPPWLJTPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H69NO6/c1-44(2)35-41(50-43(46)32-24-14-10-6-4-8-12-16-26-34-48-37-40-29-21-18-22-30-40)38-49-42(45)31-23-13-9-5-3-7-11-15-25-33-47-36-39-27-19-17-20-28-39/h17-22,27-30,41H,3-16,23-26,31-38H2,1-2H3.
What are the key properties of [3-(dimethylamino)-2-(12-phenylmethoxydodecanoyloxy)propyl] 12-phenylmethoxydodecanoate?
[3-(dimethylamino)-2-(12-phenylmethoxydodecanoyloxy)propyl] 12-phenylmethoxydodecanoate has a molecular weight of 696.03 g/mol, XLogP of 10.24, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)-2-(12-phenylmethoxydodecanoyloxy)propyl] 12-phenylmethoxydodecanoate is sourced from PubChem (CID 68903532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).