[(6Z,9Z,26Z,29Z)-38-(dimethylamino)-34-methyloctatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate

C42H77NO3 — CID 121330782

IUPAC[(6Z,9Z,26Z,29Z)-38-(dimethylamino)-34-methyloctatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(CCCCCCC/C=C\C/C=C\CCCC(C)CCCCN(C)C)OC(=O)O
InChIInChI=1S/C42H77NO3/c1-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31-37-41(46-42(44)45)38-32-29-26-23-20-17-14-15-18-21-24-27-30-35-40(2)36-33-34-39-43(3)4/h9-10,12-15,21,24,40-41H,5-8,11,16-20,22-23,25-39H2,1-4H3,(H,44,45)/b10-9-,13-12-,15-14-,24-21-
InChIKeyDDDFENCNEFOJSU-KHCGOADHSA-N
MW644.08 g/mol
LogP13.63
Rot. Bonds34

About [(6Z,9Z,26Z,29Z)-38-(dimethylamino)-34-methyloctatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate

[(6Z,9Z,26Z,29Z)-38-(dimethylamino)-34-methyloctatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate (PubChem CID 121330782) has the molecular formula C42H77NO3 and a molecular weight of 644.08 g/mol. Its IUPAC name is [(6Z,9Z,26Z,29Z)-38-(dimethylamino)-34-methyloctatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(6Z,9Z,26Z,29Z)-38-(dimethylamino)-34-methyloctatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate
PubChem CID121330782
Molecular FormulaC42H77NO3
Molecular Weight644.08 g/mol
Exact Mass643.59
IUPAC Name[(6Z,9Z,26Z,29Z)-38-(dimethylamino)-34-methyloctatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(CCCCCCC/C=C\C/C=C\CCCC(C)CCCCN(C)C)OC(=O)O
InChIInChI=1S/C42H77NO3/c1-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31-37-41(46-42(44)45)38-32-29-26-23-20-17-14-15-18-21-24-27-30-35-40(2)36-33-34-39-43(3)4/h9-10,12-15,21,24,40-41H,5-8,11,16-20,22-23,25-39H2,1-4H3,(H,44,45)/b10-9-,13-12-,15-14-,24-21-
InChIKeyDDDFENCNEFOJSU-KHCGOADHSA-N
XLogP13.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.08
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)-38-(dimethylamino)-34-methyloctatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate?
The IUPAC name of [(6Z,9Z,26Z,29Z)-38-(dimethylamino)-34-methyloctatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate (CID 121330782) is [(6Z,9Z,26Z,29Z)-38-(dimethylamino)-34-methyloctatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate.
What is the SMILES notation for [(6Z,9Z,26Z,29Z)-38-(dimethylamino)-34-methyloctatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate?
The canonical SMILES for [(6Z,9Z,26Z,29Z)-38-(dimethylamino)-34-methyloctatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate is CCCCC/C=C\C/C=C\CCCCCCCC(CCCCCCC/C=C\C/C=C\CCCC(C)CCCCN(C)C)OC(=O)O.
What is the InChIKey of [(6Z,9Z,26Z,29Z)-38-(dimethylamino)-34-methyloctatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate?
The InChIKey is DDDFENCNEFOJSU-KHCGOADHSA-N. The full InChI is InChI=1S/C42H77NO3/c1-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31-37-41(46-42(44)45)38-32-29-26-23-20-17-14-15-18-21-24-27-30-35-40(2)36-33-34-39-43(3)4/h9-10,12-15,21,24,40-41H,5-8,11,16-20,22-23,25-39H2,1-4H3,(H,44,45)/b10-9-,13-12-,15-14-,24-21-.
What are the key properties of [(6Z,9Z,26Z,29Z)-38-(dimethylamino)-34-methyloctatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate?
[(6Z,9Z,26Z,29Z)-38-(dimethylamino)-34-methyloctatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate has a molecular weight of 644.08 g/mol, XLogP of 13.63, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z,9Z,26Z,29Z)-38-(dimethylamino)-34-methyloctatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate is sourced from PubChem (CID 121330782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).