[2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate

C35H69N3O10 — CID 160947398

IUPAC[2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate
SMILESCC(C)OCCCN(C)CCC(=O)OCC(CO)(COC(=O)CCN(C)CCCOC(C)C)COC(=O)CCN(C)CCCOC(C)C
InChIInChI=1S/C35H69N3O10/c1-29(2)43-22-10-16-36(7)19-13-32(40)46-26-35(25-39,27-47-33(41)14-20-37(8)17-11-23-44-30(3)4)28-48-34(42)15-21-38(9)18-12-24-45-31(5)6/h29-31,39H,10-28H2,1-9H3
InChIKeyQKHDJONMXARCFY-UHFFFAOYSA-N
MW691.95 g/mol
LogP3.01
Rot. Bonds31

About [2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate

[2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate (PubChem CID 160947398) has the molecular formula C35H69N3O10 and a molecular weight of 691.95 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate
PubChem CID160947398
Molecular FormulaC35H69N3O10
Molecular Weight691.95 g/mol
Exact Mass691.50
IUPAC Name[2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate
SMILESCC(C)OCCCN(C)CCC(=O)OCC(CO)(COC(=O)CCN(C)CCCOC(C)C)COC(=O)CCN(C)CCCOC(C)C
InChIInChI=1S/C35H69N3O10/c1-29(2)43-22-10-16-36(7)19-13-32(40)46-26-35(25-39,27-47-33(41)14-20-37(8)17-11-23-44-30(3)4)28-48-34(42)15-21-38(9)18-12-24-45-31(5)6/h29-31,39H,10-28H2,1-9H3
InChIKeyQKHDJONMXARCFY-UHFFFAOYSA-N
XLogP3.01
TPSA136.54 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.95
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate with MolForge

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Related Compounds

hydrazinyl 3-[methyl(2-propan-2-yloxyethyl)amino]propanoate
CID 81068250
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 6-methylheptanoate
CID 22628743
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 7-methyloctanoate
CID 87644917
[2,2-bis(hydroxymethyl)-3-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate
CID 11643239
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029
[2,2-bis(hydroxymethyl)-3-[2-(hydroxymethyl)-3-(16-methylheptadecanoyloxy)-2-(16-methylheptadecanoyloxymethyl)propoxy]propyl] 16-methylheptadecanoate
CID 141230892
ethyl 4-propan-2-yloxybutanoate
CID 59323565
2,2-bis[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]butyl 3-[2-(dimethylamino)ethyl-methylamino]propanoate
CID 59193477
N-methyl-N-(3-methylbutyl)-7-propan-2-yloxyheptan-1-amine
CID 171725800
2-amino-2-methyl-6-[methyl(2-propan-2-yloxyethyl)amino]hexanamide
CID 81061565
2-ethyl-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]butan-1-ol
CID 81074442
[2-(hydroxymethyl)-2-(14-methylpentadecanoyloxymethyl)butyl] 14-methylpentadecanoate
CID 22609176

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate?
The IUPAC name of [2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate (CID 160947398) is [2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate.
What is the SMILES notation for [2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate?
The canonical SMILES for [2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate is CC(C)OCCCN(C)CCC(=O)OCC(CO)(COC(=O)CCN(C)CCCOC(C)C)COC(=O)CCN(C)CCCOC(C)C.
What is the InChIKey of [2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate?
The InChIKey is QKHDJONMXARCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69N3O10/c1-29(2)43-22-10-16-36(7)19-13-32(40)46-26-35(25-39,27-47-33(41)14-20-37(8)17-11-23-44-30(3)4)28-48-34(42)15-21-38(9)18-12-24-45-31(5)6/h29-31,39H,10-28H2,1-9H3.
What are the key properties of [2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate?
[2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate has a molecular weight of 691.95 g/mol, XLogP of 3.01, 31 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxy]-2-[3-[methyl(3-propan-2-yloxypropyl)amino]propanoyloxymethyl]propyl] 3-[methyl(3-propan-2-yloxypropyl)amino]propanoate is sourced from PubChem (CID 160947398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).