4-[(1,3-dimethylpyrrolidine-3-carbonyl)oxymethyl]-2,6-bis(6-phenylmethoxyhexyl)heptanedioic acid

C41H61NO8 — CID 175788553

IUPAC4-[(1,3-dimethylpyrrolidine-3-carbonyl)oxymethyl]-2,6-bis(6-phenylmethoxyhexyl)heptanedioic acid
SMILESCN1CCC(C)(C(=O)OCC(CC(CCCCCCOCc2ccccc2)C(=O)O)CC(CCCCCCOCc2ccccc2)C(=O)O)C1
InChIInChI=1S/C41H61NO8/c1-41(23-24-42(2)32-41)40(47)50-31-35(27-36(38(43)44)21-13-3-5-15-25-48-29-33-17-9-7-10-18-33)28-37(39(45)46)22-14-4-6-16-26-49-30-34-19-11-8-12-20-34/h7-12,17-20,35-37H,3-6,13-16,21-32H2,1-2H3,(H,43,44)(H,45,46)
InChIKeyLHIVQCISKPJFQF-UHFFFAOYSA-N
MW695.94 g/mol
LogP8.00
Rot. Bonds27

About 4-[(1,3-dimethylpyrrolidine-3-carbonyl)oxymethyl]-2,6-bis(6-phenylmethoxyhexyl)heptanedioic acid

4-[(1,3-dimethylpyrrolidine-3-carbonyl)oxymethyl]-2,6-bis(6-phenylmethoxyhexyl)heptanedioic acid (PubChem CID 175788553) has the molecular formula C41H61NO8 and a molecular weight of 695.94 g/mol. Its IUPAC name is 4-[(1,3-dimethylpyrrolidine-3-carbonyl)oxymethyl]-2,6-bis(6-phenylmethoxyhexyl)heptanedioic acid.

Molecular Properties

Compound Name4-[(1,3-dimethylpyrrolidine-3-carbonyl)oxymethyl]-2,6-bis(6-phenylmethoxyhexyl)heptanedioic acid
PubChem CID175788553
Molecular FormulaC41H61NO8
Molecular Weight695.94 g/mol
Exact Mass695.44
IUPAC Name4-[(1,3-dimethylpyrrolidine-3-carbonyl)oxymethyl]-2,6-bis(6-phenylmethoxyhexyl)heptanedioic acid
SMILESCN1CCC(C)(C(=O)OCC(CC(CCCCCCOCc2ccccc2)C(=O)O)CC(CCCCCCOCc2ccccc2)C(=O)O)C1
InChIInChI=1S/C41H61NO8/c1-41(23-24-42(2)32-41)40(47)50-31-35(27-36(38(43)44)21-13-3-5-15-25-48-29-33-17-9-7-10-18-33)28-37(39(45)46)22-14-4-6-16-26-49-30-34-19-11-8-12-20-34/h7-12,17-20,35-37H,3-6,13-16,21-32H2,1-2H3,(H,43,44)(H,45,46)
InChIKeyLHIVQCISKPJFQF-UHFFFAOYSA-N
XLogP8.00
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.94
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 1,3,6-trimethylazepane-3,6-dicarboxylate
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[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
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2-amino-6-phenylmethoxyhexanoic acid;2,4-diaminobutanoic acid;ethane
CID 145152386
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
(2R)-2-amino-4-phenylmethoxybutanoic acid
CID 51340689
[2-(hydroxymethyl)-6-phenylmethoxyhexyl] 3-hexylundecanoate
CID 170035324
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
1-methoxy-6-phenylmethoxyhexan-2-amine
CID 130588590
2-(7-phenylmethoxyheptyl)propane-1,3-diol
CID 10612787
(6-bromo-5-methylhexoxy)methylbenzene
CID 130588716

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethylpyrrolidine-3-carbonyl)oxymethyl]-2,6-bis(6-phenylmethoxyhexyl)heptanedioic acid?
The IUPAC name of 4-[(1,3-dimethylpyrrolidine-3-carbonyl)oxymethyl]-2,6-bis(6-phenylmethoxyhexyl)heptanedioic acid (CID 175788553) is 4-[(1,3-dimethylpyrrolidine-3-carbonyl)oxymethyl]-2,6-bis(6-phenylmethoxyhexyl)heptanedioic acid.
What is the SMILES notation for 4-[(1,3-dimethylpyrrolidine-3-carbonyl)oxymethyl]-2,6-bis(6-phenylmethoxyhexyl)heptanedioic acid?
The canonical SMILES for 4-[(1,3-dimethylpyrrolidine-3-carbonyl)oxymethyl]-2,6-bis(6-phenylmethoxyhexyl)heptanedioic acid is CN1CCC(C)(C(=O)OCC(CC(CCCCCCOCc2ccccc2)C(=O)O)CC(CCCCCCOCc2ccccc2)C(=O)O)C1.
What is the InChIKey of 4-[(1,3-dimethylpyrrolidine-3-carbonyl)oxymethyl]-2,6-bis(6-phenylmethoxyhexyl)heptanedioic acid?
The InChIKey is LHIVQCISKPJFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H61NO8/c1-41(23-24-42(2)32-41)40(47)50-31-35(27-36(38(43)44)21-13-3-5-15-25-48-29-33-17-9-7-10-18-33)28-37(39(45)46)22-14-4-6-16-26-49-30-34-19-11-8-12-20-34/h7-12,17-20,35-37H,3-6,13-16,21-32H2,1-2H3,(H,43,44)(H,45,46).
What are the key properties of 4-[(1,3-dimethylpyrrolidine-3-carbonyl)oxymethyl]-2,6-bis(6-phenylmethoxyhexyl)heptanedioic acid?
4-[(1,3-dimethylpyrrolidine-3-carbonyl)oxymethyl]-2,6-bis(6-phenylmethoxyhexyl)heptanedioic acid has a molecular weight of 695.94 g/mol, XLogP of 8.00, 27 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethylpyrrolidine-3-carbonyl)oxymethyl]-2,6-bis(6-phenylmethoxyhexyl)heptanedioic acid is sourced from PubChem (CID 175788553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).