bis(8-pentyltridecyl) 5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioate;5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioic acid

C70H130N2O12 — CID 158503536

IUPACbis(8-pentyltridecyl) 5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioate;5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioic acid
SMILESCCCCCC(CCCCC)CCCCCCCOC(=O)CCCC(CCCC(=O)OCCCCCCCC(CCCCC)CCCCC)COC(=O)C1CCN(C)CC1.CN1CCC(C(=O)OCC(CCCC(=O)O)CCCC(=O)O)CC1
InChIInChI=1S/C53H101NO6.C17H29NO6/c1-6-10-20-30-47(31-21-11-7-2)34-24-16-14-18-26-44-58-51(55)38-28-36-49(46-60-53(57)50-40-42-54(5)43-41-50)37-29-39-52(56)59-45-27-19-15-17-25-35-48(32-22-12-8-3)33-23-13-9-4;1-18-10-8-14(9-11-18)17(23)24-12-13(4-2-6-15(19)20)5-3-7-16(21)22/h47-50H,6-46H2,1-5H3;13-14H,2-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyHKESGLHEMGEIKN-UHFFFAOYSA-N
MW1191.81 g/mol
LogP17.15
Rot. Bonds54

About bis(8-pentyltridecyl) 5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioate;5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioic acid

bis(8-pentyltridecyl) 5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioate;5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioic acid (PubChem CID 158503536) has the molecular formula C70H130N2O12 and a molecular weight of 1191.81 g/mol. Its IUPAC name is bis(8-pentyltridecyl) 5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioate;5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioic acid.

Molecular Properties

Compound Namebis(8-pentyltridecyl) 5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioate;5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioic acid
PubChem CID158503536
Molecular FormulaC70H130N2O12
Molecular Weight1191.81 g/mol
Exact Mass1190.96
IUPAC Namebis(8-pentyltridecyl) 5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioate;5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioic acid
SMILESCCCCCC(CCCCC)CCCCCCCOC(=O)CCCC(CCCC(=O)OCCCCCCCC(CCCCC)CCCCC)COC(=O)C1CCN(C)CC1.CN1CCC(C(=O)OCC(CCCC(=O)O)CCCC(=O)O)CC1
InChIInChI=1S/C53H101NO6.C17H29NO6/c1-6-10-20-30-47(31-21-11-7-2)34-24-16-14-18-26-44-58-51(55)38-28-36-49(46-60-53(57)50-40-42-54(5)43-41-50)37-29-39-52(56)59-45-27-19-15-17-25-35-48(32-22-12-8-3)33-23-13-9-4;1-18-10-8-14(9-11-18)17(23)24-12-13(4-2-6-15(19)20)5-3-7-16(21)22/h47-50H,6-46H2,1-5H3;13-14H,2-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyHKESGLHEMGEIKN-UHFFFAOYSA-N
XLogP17.15
TPSA186.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds54
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.81
LogP ≤ 517.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(8-pentyltridecyl) 5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioate;5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioic acid?
The IUPAC name of bis(8-pentyltridecyl) 5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioate;5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioic acid (CID 158503536) is bis(8-pentyltridecyl) 5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioate;5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioic acid.
What is the SMILES notation for bis(8-pentyltridecyl) 5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioate;5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioic acid?
The canonical SMILES for bis(8-pentyltridecyl) 5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioate;5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioic acid is CCCCCC(CCCCC)CCCCCCCOC(=O)CCCC(CCCC(=O)OCCCCCCCC(CCCCC)CCCCC)COC(=O)C1CCN(C)CC1.CN1CCC(C(=O)OCC(CCCC(=O)O)CCCC(=O)O)CC1.
What is the InChIKey of bis(8-pentyltridecyl) 5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioate;5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioic acid?
The InChIKey is HKESGLHEMGEIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H101NO6.C17H29NO6/c1-6-10-20-30-47(31-21-11-7-2)34-24-16-14-18-26-44-58-51(55)38-28-36-49(46-60-53(57)50-40-42-54(5)43-41-50)37-29-39-52(56)59-45-27-19-15-17-25-35-48(32-22-12-8-3)33-23-13-9-4;1-18-10-8-14(9-11-18)17(23)24-12-13(4-2-6-15(19)20)5-3-7-16(21)22/h47-50H,6-46H2,1-5H3;13-14H,2-12H2,1H3,(H,19,20)(H,21,22).
What are the key properties of bis(8-pentyltridecyl) 5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioate;5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioic acid?
bis(8-pentyltridecyl) 5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioate;5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioic acid has a molecular weight of 1191.81 g/mol, XLogP of 17.15, 54 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-pentyltridecyl) 5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioate;5-[(1-methylpiperidine-4-carbonyl)oxymethyl]nonanedioic acid is sourced from PubChem (CID 158503536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).