ethane;(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate

C30H55N4O6+ — CID 166148897

IUPACethane;(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate
SMILESCC.CON1C(C)(C)CC(OC(=O)CCn2cc[n+](CCC(=O)OC3CC(C)(C)N(O)C(C)(C)C3)c2)CC1(C)C
InChIInChI=1S/C28H49N4O6.C2H6/c1-25(2)16-21(17-26(3,4)31(25)35)37-23(33)10-12-29-14-15-30(20-29)13-11-24(34)38-22-18-27(5,6)32(36-9)28(7,8)19-22;1-2/h14-15,20-22,35H,10-13,16-19H2,1-9H3;1-2H3/q+1;
InChIKeyGONLTOVIUFLQMQ-UHFFFAOYSA-N
MW567.79 g/mol
LogP4.66
Rot. Bonds9

About ethane;(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate

ethane;(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate (PubChem CID 166148897) has the molecular formula C30H55N4O6+ and a molecular weight of 567.79 g/mol. Its IUPAC name is ethane;(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate.

Molecular Properties

Compound Nameethane;(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate
PubChem CID166148897
Molecular FormulaC30H55N4O6+
Molecular Weight567.79 g/mol
Exact Mass567.41
IUPAC Nameethane;(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate
SMILESCC.CON1C(C)(C)CC(OC(=O)CCn2cc[n+](CCC(=O)OC3CC(C)(C)N(O)C(C)(C)C3)c2)CC1(C)C
InChIInChI=1S/C28H49N4O6.C2H6/c1-25(2)16-21(17-26(3,4)31(25)35)37-23(33)10-12-29-14-15-30(20-29)13-11-24(34)38-22-18-27(5,6)32(36-9)28(7,8)19-22;1-2/h14-15,20-22,35H,10-13,16-19H2,1-9H3;1-2H3/q+1;
InChIKeyGONLTOVIUFLQMQ-UHFFFAOYSA-N
XLogP4.66
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.79
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate?
The IUPAC name of ethane;(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate (CID 166148897) is ethane;(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate.
What is the SMILES notation for ethane;(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate?
The canonical SMILES for ethane;(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate is CC.CON1C(C)(C)CC(OC(=O)CCn2cc[n+](CCC(=O)OC3CC(C)(C)N(O)C(C)(C)C3)c2)CC1(C)C.
What is the InChIKey of ethane;(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate?
The InChIKey is GONLTOVIUFLQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49N4O6.C2H6/c1-25(2)16-21(17-26(3,4)31(25)35)37-23(33)10-12-29-14-15-30(20-29)13-11-24(34)38-22-18-27(5,6)32(36-9)28(7,8)19-22;1-2/h14-15,20-22,35H,10-13,16-19H2,1-9H3;1-2H3/q+1;.
What are the key properties of ethane;(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate?
ethane;(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate has a molecular weight of 567.79 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 3-[3-[3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-oxopropyl]imidazol-3-ium-1-yl]propanoate is sourced from PubChem (CID 166148897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).