28-(1-methylpiperidin-4-yl)octacosa-19,22-dien-11-yl hydrogen carbonate

C35H65NO3 — CID 121330847

IUPAC28-(1-methylpiperidin-4-yl)octacosa-19,22-dien-11-yl hydrogen carbonate
SMILESCCCCCCCCCCC(CCCCCCCC=CCC=CCCCCCC1CCN(C)CC1)OC(=O)O
InChIInChI=1S/C35H65NO3/c1-3-4-5-6-7-18-21-24-27-34(39-35(37)38)28-25-22-19-16-14-12-10-8-9-11-13-15-17-20-23-26-33-29-31-36(2)32-30-33/h8,10-11,13,33-34H,3-7,9,12,14-32H2,1-2H3,(H,37,38)
InChIKeyKSGMNGCXEXWJHL-UHFFFAOYSA-N
MW547.91 g/mol
LogP11.11
Rot. Bonds26

About 28-(1-methylpiperidin-4-yl)octacosa-19,22-dien-11-yl hydrogen carbonate

28-(1-methylpiperidin-4-yl)octacosa-19,22-dien-11-yl hydrogen carbonate (PubChem CID 121330847) has the molecular formula C35H65NO3 and a molecular weight of 547.91 g/mol. Its IUPAC name is 28-(1-methylpiperidin-4-yl)octacosa-19,22-dien-11-yl hydrogen carbonate.

Molecular Properties

Compound Name28-(1-methylpiperidin-4-yl)octacosa-19,22-dien-11-yl hydrogen carbonate
PubChem CID121330847
Molecular FormulaC35H65NO3
Molecular Weight547.91 g/mol
Exact Mass547.50
IUPAC Name28-(1-methylpiperidin-4-yl)octacosa-19,22-dien-11-yl hydrogen carbonate
SMILESCCCCCCCCCCC(CCCCCCCC=CCC=CCCCCCC1CCN(C)CC1)OC(=O)O
InChIInChI=1S/C35H65NO3/c1-3-4-5-6-7-18-21-24-27-34(39-35(37)38)28-25-22-19-16-14-12-10-8-9-11-13-15-17-20-23-26-33-29-31-36(2)32-30-33/h8,10-11,13,33-34H,3-7,9,12,14-32H2,1-2H3,(H,37,38)
InChIKeyKSGMNGCXEXWJHL-UHFFFAOYSA-N
XLogP11.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.91
LogP ≤ 511.11
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-methylpiperidin-4-yl)octacosa-19,22-dien-11-yl hydrogen carbonate?
The IUPAC name of 28-(1-methylpiperidin-4-yl)octacosa-19,22-dien-11-yl hydrogen carbonate (CID 121330847) is 28-(1-methylpiperidin-4-yl)octacosa-19,22-dien-11-yl hydrogen carbonate.
What is the SMILES notation for 28-(1-methylpiperidin-4-yl)octacosa-19,22-dien-11-yl hydrogen carbonate?
The canonical SMILES for 28-(1-methylpiperidin-4-yl)octacosa-19,22-dien-11-yl hydrogen carbonate is CCCCCCCCCCC(CCCCCCCC=CCC=CCCCCCC1CCN(C)CC1)OC(=O)O.
What is the InChIKey of 28-(1-methylpiperidin-4-yl)octacosa-19,22-dien-11-yl hydrogen carbonate?
The InChIKey is KSGMNGCXEXWJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H65NO3/c1-3-4-5-6-7-18-21-24-27-34(39-35(37)38)28-25-22-19-16-14-12-10-8-9-11-13-15-17-20-23-26-33-29-31-36(2)32-30-33/h8,10-11,13,33-34H,3-7,9,12,14-32H2,1-2H3,(H,37,38).
What are the key properties of 28-(1-methylpiperidin-4-yl)octacosa-19,22-dien-11-yl hydrogen carbonate?
28-(1-methylpiperidin-4-yl)octacosa-19,22-dien-11-yl hydrogen carbonate has a molecular weight of 547.91 g/mol, XLogP of 11.11, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 28-(1-methylpiperidin-4-yl)octacosa-19,22-dien-11-yl hydrogen carbonate is sourced from PubChem (CID 121330847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).