[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate

C27H48N4O8 — CID 59193458

IUPAC[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate
SMILESC=CC(=O)OCC(COC(=O)C=C)(COC(=O)CCN(C)CCN(C)C)COC(=O)CCN(C)CCN(C)C
InChIInChI=1S/C27H48N4O8/c1-9-23(32)36-19-27(20-37-24(33)10-2,21-38-25(34)11-13-30(7)17-15-28(3)4)22-39-26(35)12-14-31(8)18-16-29(5)6/h9-10H,1-2,11-22H2,3-8H3
InChIKeyXGBSSCFCEHASCQ-UHFFFAOYSA-N
MW556.70 g/mol
LogP0.28
Rot. Bonds22

About [2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate

[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate (PubChem CID 59193458) has the molecular formula C27H48N4O8 and a molecular weight of 556.70 g/mol. Its IUPAC name is [2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate.

Molecular Properties

Compound Name[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate
PubChem CID59193458
Molecular FormulaC27H48N4O8
Molecular Weight556.70 g/mol
Exact Mass556.35
IUPAC Name[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate
SMILESC=CC(=O)OCC(COC(=O)C=C)(COC(=O)CCN(C)CCN(C)C)COC(=O)CCN(C)CCN(C)C
InChIInChI=1S/C27H48N4O8/c1-9-23(32)36-19-27(20-37-24(33)10-2,21-38-25(34)11-13-30(7)17-15-28(3)4)22-39-26(35)12-14-31(8)18-16-29(5)6/h9-10H,1-2,11-22H2,3-8H3
InChIKeyXGBSSCFCEHASCQ-UHFFFAOYSA-N
XLogP0.28
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate?
The IUPAC name of [2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate (CID 59193458) is [2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate.
What is the SMILES notation for [2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate?
The canonical SMILES for [2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate is C=CC(=O)OCC(COC(=O)C=C)(COC(=O)CCN(C)CCN(C)C)COC(=O)CCN(C)CCN(C)C.
What is the InChIKey of [2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate?
The InChIKey is XGBSSCFCEHASCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N4O8/c1-9-23(32)36-19-27(20-37-24(33)10-2,21-38-25(34)11-13-30(7)17-15-28(3)4)22-39-26(35)12-14-31(8)18-16-29(5)6/h9-10H,1-2,11-22H2,3-8H3.
What are the key properties of [2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate?
[2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate has a molecular weight of 556.70 g/mol, XLogP of 0.28, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[2-(dimethylamino)ethyl-methylamino]propanoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[2-(dimethylamino)ethyl-methylamino]propanoate is sourced from PubChem (CID 59193458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).