bis[2-(methylamino)ethyl] hexanedioate;polane

C12H28N2O4Po2 — CID 173355362

IUPACbis[2-(methylamino)ethyl] hexanedioate;polane
SMILESCNCCOC(=O)CCCCC(=O)OCCNC.[PoH2].[PoH2]
InChIInChI=1S/C12H24N2O4.2Po.4H/c1-13-7-9-17-11(15)5-3-4-6-12(16)18-10-8-14-2;;;;;;/h13-14H,3-10H2,1-2H3;;;;;;
InChIKeyUHJXSSJZHDOBAH-UHFFFAOYSA-N
MW682.37 g/mol
LogP-1.76
Rot. Bonds11

About bis[2-(methylamino)ethyl] hexanedioate;polane

bis[2-(methylamino)ethyl] hexanedioate;polane (PubChem CID 173355362) has the molecular formula C12H28N2O4Po2 and a molecular weight of 682.37 g/mol. Its IUPAC name is bis[2-(methylamino)ethyl] hexanedioate;polane.

Molecular Properties

Compound Namebis[2-(methylamino)ethyl] hexanedioate;polane
PubChem CID173355362
Molecular FormulaC12H28N2O4Po2
Molecular Weight682.37 g/mol
Exact Mass682.17
IUPAC Namebis[2-(methylamino)ethyl] hexanedioate;polane
SMILESCNCCOC(=O)CCCCC(=O)OCCNC.[PoH2].[PoH2]
InChIInChI=1S/C12H24N2O4.2Po.4H/c1-13-7-9-17-11(15)5-3-4-6-12(16)18-10-8-14-2;;;;;;/h13-14H,3-10H2,1-2H3;;;;;;
InChIKeyUHJXSSJZHDOBAH-UHFFFAOYSA-N
XLogP-1.76
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.37
LogP ≤ 5-1.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 6-(methylamino)hexanoate
CID 14437323
ethane;nonyl 8-(methylamino)octanoate;propane
CID 168985464
2-(methylamino)ethyl 2-methoxyacetate
CID 23093561
ethyl 6-(methylamino)hexanoate;hydrochloride
CID 87871170
2-(2-nonanoyloxyethylamino)ethyl nonanoate
CID 101278322
2-cyclopropylethyl 4-(methylamino)butanoate
CID 106202653
butyl 3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]propanoate
CID 150053438
dibutyl heptadecanedioate
CID 87117348
3-[methyl-[2-(methylamino)ethoxy]phosphoryl]oxypropyl octadecanoate
CID 155318291
butyl dodecanoate;stannane
CID 173127459
butyl hexanoate;λ2-stannane
CID 174326470
butyl nonadecanoate
CID 3015296

Frequently Asked Questions

What is the IUPAC name of bis[2-(methylamino)ethyl] hexanedioate;polane?
The IUPAC name of bis[2-(methylamino)ethyl] hexanedioate;polane (CID 173355362) is bis[2-(methylamino)ethyl] hexanedioate;polane.
What is the SMILES notation for bis[2-(methylamino)ethyl] hexanedioate;polane?
The canonical SMILES for bis[2-(methylamino)ethyl] hexanedioate;polane is CNCCOC(=O)CCCCC(=O)OCCNC.[PoH2].[PoH2].
What is the InChIKey of bis[2-(methylamino)ethyl] hexanedioate;polane?
The InChIKey is UHJXSSJZHDOBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4.2Po.4H/c1-13-7-9-17-11(15)5-3-4-6-12(16)18-10-8-14-2;;;;;;/h13-14H,3-10H2,1-2H3;;;;;;.
What are the key properties of bis[2-(methylamino)ethyl] hexanedioate;polane?
bis[2-(methylamino)ethyl] hexanedioate;polane has a molecular weight of 682.37 g/mol, XLogP of -1.76, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(methylamino)ethyl] hexanedioate;polane is sourced from PubChem (CID 173355362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).