bis(1,2,2,3-tetramethyl-1-oxidopiperidin-1-ium-4-yl) decanedioate

C28H52N2O6 — CID 175491558

IUPACbis(1,2,2,3-tetramethyl-1-oxidopiperidin-1-ium-4-yl) decanedioate
SMILESCC1C(OC(=O)CCCCCCCCC(=O)OC2CC[N+](C)([O-])C(C)(C)C2C)CC[N+](C)([O-])C1(C)C
InChIInChI=1S/C28H52N2O6/c1-21-23(17-19-29(7,33)27(21,3)4)35-25(31)15-13-11-9-10-12-14-16-26(32)36-24-18-20-30(8,34)28(5,6)22(24)2/h21-24H,9-20H2,1-8H3
InChIKeySSGCJTMVQMIXCA-UHFFFAOYSA-N
MW512.73 g/mol
LogP5.46
Rot. Bonds11

About bis(1,2,2,3-tetramethyl-1-oxidopiperidin-1-ium-4-yl) decanedioate

bis(1,2,2,3-tetramethyl-1-oxidopiperidin-1-ium-4-yl) decanedioate (PubChem CID 175491558) has the molecular formula C28H52N2O6 and a molecular weight of 512.73 g/mol. Its IUPAC name is bis(1,2,2,3-tetramethyl-1-oxidopiperidin-1-ium-4-yl) decanedioate.

Molecular Properties

Compound Namebis(1,2,2,3-tetramethyl-1-oxidopiperidin-1-ium-4-yl) decanedioate
PubChem CID175491558
Molecular FormulaC28H52N2O6
Molecular Weight512.73 g/mol
Exact Mass512.38
IUPAC Namebis(1,2,2,3-tetramethyl-1-oxidopiperidin-1-ium-4-yl) decanedioate
SMILESCC1C(OC(=O)CCCCCCCCC(=O)OC2CC[N+](C)([O-])C(C)(C)C2C)CC[N+](C)([O-])C1(C)C
InChIInChI=1S/C28H52N2O6/c1-21-23(17-19-29(7,33)27(21,3)4)35-25(31)15-13-11-9-10-12-14-16-26(32)36-24-18-20-30(8,34)28(5,6)22(24)2/h21-24H,9-20H2,1-8H3
InChIKeySSGCJTMVQMIXCA-UHFFFAOYSA-N
XLogP5.46
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1,2,2,3-tetramethyl-1-oxidopiperidin-1-ium-4-yl) decanedioate?
The IUPAC name of bis(1,2,2,3-tetramethyl-1-oxidopiperidin-1-ium-4-yl) decanedioate (CID 175491558) is bis(1,2,2,3-tetramethyl-1-oxidopiperidin-1-ium-4-yl) decanedioate.
What is the SMILES notation for bis(1,2,2,3-tetramethyl-1-oxidopiperidin-1-ium-4-yl) decanedioate?
The canonical SMILES for bis(1,2,2,3-tetramethyl-1-oxidopiperidin-1-ium-4-yl) decanedioate is CC1C(OC(=O)CCCCCCCCC(=O)OC2CC[N+](C)([O-])C(C)(C)C2C)CC[N+](C)([O-])C1(C)C.
What is the InChIKey of bis(1,2,2,3-tetramethyl-1-oxidopiperidin-1-ium-4-yl) decanedioate?
The InChIKey is SSGCJTMVQMIXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N2O6/c1-21-23(17-19-29(7,33)27(21,3)4)35-25(31)15-13-11-9-10-12-14-16-26(32)36-24-18-20-30(8,34)28(5,6)22(24)2/h21-24H,9-20H2,1-8H3.
What are the key properties of bis(1,2,2,3-tetramethyl-1-oxidopiperidin-1-ium-4-yl) decanedioate?
bis(1,2,2,3-tetramethyl-1-oxidopiperidin-1-ium-4-yl) decanedioate has a molecular weight of 512.73 g/mol, XLogP of 5.46, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2,2,3-tetramethyl-1-oxidopiperidin-1-ium-4-yl) decanedioate is sourced from PubChem (CID 175491558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).