28-(1-methylpyrrolidin-3-yl)octacosa-19,22-dien-11-yl hydrogen carbonate

C34H63NO3 — CID 121330840

IUPAC28-(1-methylpyrrolidin-3-yl)octacosa-19,22-dien-11-yl hydrogen carbonate
SMILESCCCCCCCCCCC(CCCCCCCC=CCC=CCCCCCC1CCN(C)C1)OC(=O)O
InChIInChI=1S/C34H63NO3/c1-3-4-5-6-7-18-21-24-27-33(38-34(36)37)28-25-22-19-16-14-12-10-8-9-11-13-15-17-20-23-26-32-29-30-35(2)31-32/h8,10-11,13,32-33H,3-7,9,12,14-31H2,1-2H3,(H,36,37)
InChIKeyWZSILFKAPFRCKV-UHFFFAOYSA-N
MW533.88 g/mol
LogP10.72
Rot. Bonds26

About 28-(1-methylpyrrolidin-3-yl)octacosa-19,22-dien-11-yl hydrogen carbonate

28-(1-methylpyrrolidin-3-yl)octacosa-19,22-dien-11-yl hydrogen carbonate (PubChem CID 121330840) has the molecular formula C34H63NO3 and a molecular weight of 533.88 g/mol. Its IUPAC name is 28-(1-methylpyrrolidin-3-yl)octacosa-19,22-dien-11-yl hydrogen carbonate.

Molecular Properties

Compound Name28-(1-methylpyrrolidin-3-yl)octacosa-19,22-dien-11-yl hydrogen carbonate
PubChem CID121330840
Molecular FormulaC34H63NO3
Molecular Weight533.88 g/mol
Exact Mass533.48
IUPAC Name28-(1-methylpyrrolidin-3-yl)octacosa-19,22-dien-11-yl hydrogen carbonate
SMILESCCCCCCCCCCC(CCCCCCCC=CCC=CCCCCCC1CCN(C)C1)OC(=O)O
InChIInChI=1S/C34H63NO3/c1-3-4-5-6-7-18-21-24-27-33(38-34(36)37)28-25-22-19-16-14-12-10-8-9-11-13-15-17-20-23-26-32-29-30-35(2)31-32/h8,10-11,13,32-33H,3-7,9,12,14-31H2,1-2H3,(H,36,37)
InChIKeyWZSILFKAPFRCKV-UHFFFAOYSA-N
XLogP10.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.88
LogP ≤ 510.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 28-(1-methylpyrrolidin-3-yl)octacosa-19,22-dien-11-yl hydrogen carbonate?
The IUPAC name of 28-(1-methylpyrrolidin-3-yl)octacosa-19,22-dien-11-yl hydrogen carbonate (CID 121330840) is 28-(1-methylpyrrolidin-3-yl)octacosa-19,22-dien-11-yl hydrogen carbonate.
What is the SMILES notation for 28-(1-methylpyrrolidin-3-yl)octacosa-19,22-dien-11-yl hydrogen carbonate?
The canonical SMILES for 28-(1-methylpyrrolidin-3-yl)octacosa-19,22-dien-11-yl hydrogen carbonate is CCCCCCCCCCC(CCCCCCCC=CCC=CCCCCCC1CCN(C)C1)OC(=O)O.
What is the InChIKey of 28-(1-methylpyrrolidin-3-yl)octacosa-19,22-dien-11-yl hydrogen carbonate?
The InChIKey is WZSILFKAPFRCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H63NO3/c1-3-4-5-6-7-18-21-24-27-33(38-34(36)37)28-25-22-19-16-14-12-10-8-9-11-13-15-17-20-23-26-32-29-30-35(2)31-32/h8,10-11,13,32-33H,3-7,9,12,14-31H2,1-2H3,(H,36,37).
What are the key properties of 28-(1-methylpyrrolidin-3-yl)octacosa-19,22-dien-11-yl hydrogen carbonate?
28-(1-methylpyrrolidin-3-yl)octacosa-19,22-dien-11-yl hydrogen carbonate has a molecular weight of 533.88 g/mol, XLogP of 10.72, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 28-(1-methylpyrrolidin-3-yl)octacosa-19,22-dien-11-yl hydrogen carbonate is sourced from PubChem (CID 121330840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).