[(6Z,9Z,28Z,31Z)-39-(dimethylamino)-36-methylnonatriaconta-6,9,28,31-tetraen-19-yl] hydrogen carbonate

C43H79NO3 — CID 121330802

IUPAC[(6Z,9Z,28Z,31Z)-39-(dimethylamino)-36-methylnonatriaconta-6,9,28,31-tetraen-19-yl] hydrogen carbonate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCC(C)CCCN(C)C)OC(=O)O
InChIInChI=1S/C43H79NO3/c1-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-33-38-42(47-43(45)46)39-34-31-28-25-22-19-16-15-17-20-23-26-29-32-36-41(2)37-35-40-44(3)4/h9-10,12-13,15,17,23,26,41-42H,5-8,11,14,16,18-22,24-25,27-40H2,1-4H3,(H,45,46)/b10-9-,13-12-,17-15-,26-23-
InChIKeyGSHAZTPJXZIXJH-NDUPLXPMSA-N
MW658.11 g/mol
LogP14.02
Rot. Bonds35

About [(6Z,9Z,28Z,31Z)-39-(dimethylamino)-36-methylnonatriaconta-6,9,28,31-tetraen-19-yl] hydrogen carbonate

[(6Z,9Z,28Z,31Z)-39-(dimethylamino)-36-methylnonatriaconta-6,9,28,31-tetraen-19-yl] hydrogen carbonate (PubChem CID 121330802) has the molecular formula C43H79NO3 and a molecular weight of 658.11 g/mol. Its IUPAC name is [(6Z,9Z,28Z,31Z)-39-(dimethylamino)-36-methylnonatriaconta-6,9,28,31-tetraen-19-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(6Z,9Z,28Z,31Z)-39-(dimethylamino)-36-methylnonatriaconta-6,9,28,31-tetraen-19-yl] hydrogen carbonate
PubChem CID121330802
Molecular FormulaC43H79NO3
Molecular Weight658.11 g/mol
Exact Mass657.61
IUPAC Name[(6Z,9Z,28Z,31Z)-39-(dimethylamino)-36-methylnonatriaconta-6,9,28,31-tetraen-19-yl] hydrogen carbonate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCC(C)CCCN(C)C)OC(=O)O
InChIInChI=1S/C43H79NO3/c1-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-33-38-42(47-43(45)46)39-34-31-28-25-22-19-16-15-17-20-23-26-29-32-36-41(2)37-35-40-44(3)4/h9-10,12-13,15,17,23,26,41-42H,5-8,11,14,16,18-22,24-25,27-40H2,1-4H3,(H,45,46)/b10-9-,13-12-,17-15-,26-23-
InChIKeyGSHAZTPJXZIXJH-NDUPLXPMSA-N
XLogP14.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.11
LogP ≤ 514.02
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,28Z,31Z)-39-(dimethylamino)-36-methylnonatriaconta-6,9,28,31-tetraen-19-yl] hydrogen carbonate?
The IUPAC name of [(6Z,9Z,28Z,31Z)-39-(dimethylamino)-36-methylnonatriaconta-6,9,28,31-tetraen-19-yl] hydrogen carbonate (CID 121330802) is [(6Z,9Z,28Z,31Z)-39-(dimethylamino)-36-methylnonatriaconta-6,9,28,31-tetraen-19-yl] hydrogen carbonate.
What is the SMILES notation for [(6Z,9Z,28Z,31Z)-39-(dimethylamino)-36-methylnonatriaconta-6,9,28,31-tetraen-19-yl] hydrogen carbonate?
The canonical SMILES for [(6Z,9Z,28Z,31Z)-39-(dimethylamino)-36-methylnonatriaconta-6,9,28,31-tetraen-19-yl] hydrogen carbonate is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCC(C)CCCN(C)C)OC(=O)O.
What is the InChIKey of [(6Z,9Z,28Z,31Z)-39-(dimethylamino)-36-methylnonatriaconta-6,9,28,31-tetraen-19-yl] hydrogen carbonate?
The InChIKey is GSHAZTPJXZIXJH-NDUPLXPMSA-N. The full InChI is InChI=1S/C43H79NO3/c1-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-33-38-42(47-43(45)46)39-34-31-28-25-22-19-16-15-17-20-23-26-29-32-36-41(2)37-35-40-44(3)4/h9-10,12-13,15,17,23,26,41-42H,5-8,11,14,16,18-22,24-25,27-40H2,1-4H3,(H,45,46)/b10-9-,13-12-,17-15-,26-23-.
What are the key properties of [(6Z,9Z,28Z,31Z)-39-(dimethylamino)-36-methylnonatriaconta-6,9,28,31-tetraen-19-yl] hydrogen carbonate?
[(6Z,9Z,28Z,31Z)-39-(dimethylamino)-36-methylnonatriaconta-6,9,28,31-tetraen-19-yl] hydrogen carbonate has a molecular weight of 658.11 g/mol, XLogP of 14.02, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z,9Z,28Z,31Z)-39-(dimethylamino)-36-methylnonatriaconta-6,9,28,31-tetraen-19-yl] hydrogen carbonate is sourced from PubChem (CID 121330802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).