PE-NMe2(11M5/9D5)

C48H84NO10P — CID 131821801

IUPAC[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 11-(3-methyl-5-pentylfuran-2-yl)undecanoate
SMILESCCCCCC1=CC(=C(O1)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C
InChIInChI=1S/C48H84NO10P/c1-8-10-22-28-42-36-39(3)44(57-42)29-24-18-14-12-13-15-20-26-32-47(50)54-37-43(38-56-60(52,53)55-35-34-49(6)7)58-48(51)33-27-21-17-16-19-25-31-46-41(5)40(4)45(59-46)30-23-11-9-2/h36,43H,8-35,37-38H2,1-7H3,(H,52,53)/t43-/m1/s1
InChIKeyQZZQTCAUKBBHDG-VZUYHUTRSA-N
MW866.20 g/mol
LogP11.10
Rot. Bonds40

About PE-NMe2(11M5/9D5)

PE-NMe2(11M5/9D5) (PubChem CID 131821801) has the molecular formula C48H84NO10P and a molecular weight of 866.20 g/mol. Its IUPAC name is [(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 11-(3-methyl-5-pentylfuran-2-yl)undecanoate.

Molecular Properties

Compound NamePE-NMe2(11M5/9D5)
PubChem CID131821801
Molecular FormulaC48H84NO10P
Molecular Weight866.20 g/mol
Exact Mass865.58
IUPAC Name[(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 11-(3-methyl-5-pentylfuran-2-yl)undecanoate
SMILESCCCCCC1=CC(=C(O1)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C
InChIInChI=1S/C48H84NO10P/c1-8-10-22-28-42-36-39(3)44(57-42)29-24-18-14-12-13-15-20-26-32-47(50)54-37-43(38-56-60(52,53)55-35-34-49(6)7)58-48(51)33-27-21-17-16-19-25-31-46-41(5)40(4)45(59-46)30-23-11-9-2/h36,43H,8-35,37-38H2,1-7H3,(H,52,53)/t43-/m1/s1
InChIKeyQZZQTCAUKBBHDG-VZUYHUTRSA-N
XLogP11.10
TPSA138.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds40
Heavy Atoms60
Complexity1140

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.20
LogP ≤ 511.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze PE-NMe2(11M5/9D5) with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of PE-NMe2(11M5/9D5)?
The IUPAC name of PE-NMe2(11M5/9D5) (CID 131821801) is [(2R)-3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 11-(3-methyl-5-pentylfuran-2-yl)undecanoate.
What is the SMILES notation for PE-NMe2(11M5/9D5)?
The canonical SMILES for PE-NMe2(11M5/9D5) is CCCCCC1=CC(=C(O1)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C.
What is the InChIKey of PE-NMe2(11M5/9D5)?
The InChIKey is QZZQTCAUKBBHDG-VZUYHUTRSA-N. The full InChI is InChI=1S/C48H84NO10P/c1-8-10-22-28-42-36-39(3)44(57-42)29-24-18-14-12-13-15-20-26-32-47(50)54-37-43(38-56-60(52,53)55-35-34-49(6)7)58-48(51)33-27-21-17-16-19-25-31-46-41(5)40(4)45(59-46)30-23-11-9-2/h36,43H,8-35,37-38H2,1-7H3,(H,52,53)/t43-/m1/s1.
What are the key properties of PE-NMe2(11M5/9D5)?
PE-NMe2(11M5/9D5) has a molecular weight of 866.20 g/mol, XLogP of 11.10, 40 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for PE-NMe2(11M5/9D5) is sourced from PubChem (CID 131821801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).