[(6Z,9Z,26Z,29Z)-35-(1-methylpiperidin-3-yl)hexatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate

C43H77NO3 — CID 121330855

IUPAC[(6Z,9Z,26Z,29Z)-35-(1-methylpiperidin-3-yl)hexatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(CCCCCCC/C=C\C/C=C\CCCCC(C)C1CCCN(C)C1)OC(=O)O
InChIInChI=1S/C43H77NO3/c1-4-5-6-7-8-9-10-11-12-16-19-22-25-28-31-36-42(47-43(45)46)37-32-29-26-23-20-17-14-13-15-18-21-24-27-30-34-40(2)41-35-33-38-44(3)39-41/h8-9,11-14,18,21,40-42H,4-7,10,15-17,19-20,22-39H2,1-3H3,(H,45,46)/b9-8-,12-11-,14-13-,21-18-
InChIKeyGTJIBUKMTHFNMY-FUNHUXOHSA-N
MW656.09 g/mol
LogP13.63
Rot. Bonds31

About [(6Z,9Z,26Z,29Z)-35-(1-methylpiperidin-3-yl)hexatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate

[(6Z,9Z,26Z,29Z)-35-(1-methylpiperidin-3-yl)hexatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate (PubChem CID 121330855) has the molecular formula C43H77NO3 and a molecular weight of 656.09 g/mol. Its IUPAC name is [(6Z,9Z,26Z,29Z)-35-(1-methylpiperidin-3-yl)hexatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(6Z,9Z,26Z,29Z)-35-(1-methylpiperidin-3-yl)hexatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate
PubChem CID121330855
Molecular FormulaC43H77NO3
Molecular Weight656.09 g/mol
Exact Mass655.59
IUPAC Name[(6Z,9Z,26Z,29Z)-35-(1-methylpiperidin-3-yl)hexatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(CCCCCCC/C=C\C/C=C\CCCCC(C)C1CCCN(C)C1)OC(=O)O
InChIInChI=1S/C43H77NO3/c1-4-5-6-7-8-9-10-11-12-16-19-22-25-28-31-36-42(47-43(45)46)37-32-29-26-23-20-17-14-13-15-18-21-24-27-30-34-40(2)41-35-33-38-44(3)39-41/h8-9,11-14,18,21,40-42H,4-7,10,15-17,19-20,22-39H2,1-3H3,(H,45,46)/b9-8-,12-11-,14-13-,21-18-
InChIKeyGTJIBUKMTHFNMY-FUNHUXOHSA-N
XLogP13.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.09
LogP ≤ 513.63
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 [(6Z,9Z,26Z,29Z)-35-(1-methylpiperidin-3-yl)hexatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate?
The IUPAC name of [(6Z,9Z,26Z,29Z)-35-(1-methylpiperidin-3-yl)hexatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate (CID 121330855) is [(6Z,9Z,26Z,29Z)-35-(1-methylpiperidin-3-yl)hexatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate.
What is the SMILES notation for [(6Z,9Z,26Z,29Z)-35-(1-methylpiperidin-3-yl)hexatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate?
The canonical SMILES for [(6Z,9Z,26Z,29Z)-35-(1-methylpiperidin-3-yl)hexatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate is CCCCC/C=C\C/C=C\CCCCCCCC(CCCCCCC/C=C\C/C=C\CCCCC(C)C1CCCN(C)C1)OC(=O)O.
What is the InChIKey of [(6Z,9Z,26Z,29Z)-35-(1-methylpiperidin-3-yl)hexatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate?
The InChIKey is GTJIBUKMTHFNMY-FUNHUXOHSA-N. The full InChI is InChI=1S/C43H77NO3/c1-4-5-6-7-8-9-10-11-12-16-19-22-25-28-31-36-42(47-43(45)46)37-32-29-26-23-20-17-14-13-15-18-21-24-27-30-34-40(2)41-35-33-38-44(3)39-41/h8-9,11-14,18,21,40-42H,4-7,10,15-17,19-20,22-39H2,1-3H3,(H,45,46)/b9-8-,12-11-,14-13-,21-18-.
What are the key properties of [(6Z,9Z,26Z,29Z)-35-(1-methylpiperidin-3-yl)hexatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate?
[(6Z,9Z,26Z,29Z)-35-(1-methylpiperidin-3-yl)hexatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate has a molecular weight of 656.09 g/mol, XLogP of 13.63, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z,9Z,26Z,29Z)-35-(1-methylpiperidin-3-yl)hexatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate is sourced from PubChem (CID 121330855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).