[1-(azetidin-1-yl)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate

C35H65NO3 — CID 121330770

IUPAC[1-(azetidin-1-yl)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate
SMILESCCCCCC=CCC=CCCCCCCCC(CCCCCCCCC(C)CCCN1CCC1)OC(=O)O
InChIInChI=1S/C35H65NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28-34(39-35(37)38)29-23-20-17-16-18-21-26-33(2)27-24-30-36-31-25-32-36/h7-8,10-11,33-34H,3-6,9,12-32H2,1-2H3,(H,37,38)
InChIKeyVDTDVXJCKLLRRD-UHFFFAOYSA-N
MW547.91 g/mol
LogP11.11
Rot. Bonds28

About [1-(azetidin-1-yl)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate

[1-(azetidin-1-yl)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate (PubChem CID 121330770) has the molecular formula C35H65NO3 and a molecular weight of 547.91 g/mol. Its IUPAC name is [1-(azetidin-1-yl)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(azetidin-1-yl)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate
PubChem CID121330770
Molecular FormulaC35H65NO3
Molecular Weight547.91 g/mol
Exact Mass547.50
IUPAC Name[1-(azetidin-1-yl)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate
SMILESCCCCCC=CCC=CCCCCCCCC(CCCCCCCCC(C)CCCN1CCC1)OC(=O)O
InChIInChI=1S/C35H65NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28-34(39-35(37)38)29-23-20-17-16-18-21-26-33(2)27-24-30-36-31-25-32-36/h7-8,10-11,33-34H,3-6,9,12-32H2,1-2H3,(H,37,38)
InChIKeyVDTDVXJCKLLRRD-UHFFFAOYSA-N
XLogP11.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
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 [1-(azetidin-1-yl)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate?
The IUPAC name of [1-(azetidin-1-yl)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate (CID 121330770) is [1-(azetidin-1-yl)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate.
What is the SMILES notation for [1-(azetidin-1-yl)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate?
The canonical SMILES for [1-(azetidin-1-yl)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate is CCCCCC=CCC=CCCCCCCCC(CCCCCCCCC(C)CCCN1CCC1)OC(=O)O.
What is the InChIKey of [1-(azetidin-1-yl)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate?
The InChIKey is VDTDVXJCKLLRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H65NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28-34(39-35(37)38)29-23-20-17-16-18-21-26-33(2)27-24-30-36-31-25-32-36/h7-8,10-11,33-34H,3-6,9,12-32H2,1-2H3,(H,37,38).
What are the key properties of [1-(azetidin-1-yl)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate?
[1-(azetidin-1-yl)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate has a molecular weight of 547.91 g/mol, XLogP of 11.11, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azetidin-1-yl)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate is sourced from PubChem (CID 121330770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).