[(9Z,26Z)-37-(dimethylamino)-34-methylheptatriaconta-9,26-dien-18-yl] hydrogen carbonate

C41H79NO3 — CID 121330821

IUPAC[(9Z,26Z)-37-(dimethylamino)-34-methylheptatriaconta-9,26-dien-18-yl] hydrogen carbonate
SMILESCCCCCCCC/C=C\CCCCCCCC(CCCCCCC/C=C\CCCCCCC(C)CCCN(C)C)OC(=O)O
InChIInChI=1S/C41H79NO3/c1-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31-36-40(45-41(43)44)37-32-29-26-23-20-17-14-15-18-21-24-27-30-34-39(2)35-33-38-42(3)4/h12-15,39-40H,5-11,16-38H2,1-4H3,(H,43,44)/b13-12-,15-14-
InChIKeyXMAPBFQUFHGUMZ-ZJQKOVPWSA-N
MW634.09 g/mol
LogP13.69
Rot. Bonds35

About [(9Z,26Z)-37-(dimethylamino)-34-methylheptatriaconta-9,26-dien-18-yl] hydrogen carbonate

[(9Z,26Z)-37-(dimethylamino)-34-methylheptatriaconta-9,26-dien-18-yl] hydrogen carbonate (PubChem CID 121330821) has the molecular formula C41H79NO3 and a molecular weight of 634.09 g/mol. Its IUPAC name is [(9Z,26Z)-37-(dimethylamino)-34-methylheptatriaconta-9,26-dien-18-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(9Z,26Z)-37-(dimethylamino)-34-methylheptatriaconta-9,26-dien-18-yl] hydrogen carbonate
PubChem CID121330821
Molecular FormulaC41H79NO3
Molecular Weight634.09 g/mol
Exact Mass633.61
IUPAC Name[(9Z,26Z)-37-(dimethylamino)-34-methylheptatriaconta-9,26-dien-18-yl] hydrogen carbonate
SMILESCCCCCCCC/C=C\CCCCCCCC(CCCCCCC/C=C\CCCCCCC(C)CCCN(C)C)OC(=O)O
InChIInChI=1S/C41H79NO3/c1-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31-36-40(45-41(43)44)37-32-29-26-23-20-17-14-15-18-21-24-27-30-34-39(2)35-33-38-42(3)4/h12-15,39-40H,5-11,16-38H2,1-4H3,(H,43,44)/b13-12-,15-14-
InChIKeyXMAPBFQUFHGUMZ-ZJQKOVPWSA-N
XLogP13.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.09
LogP ≤ 513.69
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'}

Analyze [(9Z,26Z)-37-(dimethylamino)-34-methylheptatriaconta-9,26-dien-18-yl] hydrogen carbonate with MolForge

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Related Compounds

12-Octyldocos-6-en-11-yl 6-(dimethylamino)hexanoate
CID 78156829
(9Z,29Z)-20-[(dimethylamino)methyl]octatriaconta-9,29-diene-19,19-diol
CID 87730739
(Z)-1-(dimethylamino)-2-[(Z)-octadec-9-enyl]henicos-12-ene-1,3-diol
CID 87730743
[(6Z,9Z,28Z,31Z)-19-[(8Z,11Z)-heptadeca-8,11-dienyl]heptatriaconta-6,9,28,31-tetraen-18-yl] 6-(dimethylamino)hexanoate
CID 88589528
[(Z)-12-octyldocos-6-en-11-yl] 6-(dimethylamino)hexanoate
CID 89775050
[(6Z,9Z,29Z,32Z)-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-yl] 6-(dimethylamino)hexanoate
CID 89775068
N,N-dimethyl-2-[2-(3-methylpentyl)-4,5-bis(octadeca-9,12-dienyl)-1,3-dioxolan-2-yl]ethanamine
CID 90979834
20-[(Dimethylamino)methyl]octatriaconta-9,29-diene-19,19-diol
CID 91087940
[(11Z,14Z)-3-[3-(dimethylamino)propyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate
CID 121330750
[(5Z,21Z,24Z)-1-(dimethylamino)-4-methyltriaconta-5,21,24-trien-13-yl] hydrogen carbonate
CID 121330757
[1-(Azetidin-1-yl)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate
CID 121330770
[(6Z,9Z,26Z,29Z)-38-(dimethylamino)-34-methyloctatriaconta-6,9,26,29-tetraen-18-yl] hydrogen carbonate
CID 121330782

Frequently Asked Questions

What is the IUPAC name of [(9Z,26Z)-37-(dimethylamino)-34-methylheptatriaconta-9,26-dien-18-yl] hydrogen carbonate?
The IUPAC name of [(9Z,26Z)-37-(dimethylamino)-34-methylheptatriaconta-9,26-dien-18-yl] hydrogen carbonate (CID 121330821) is [(9Z,26Z)-37-(dimethylamino)-34-methylheptatriaconta-9,26-dien-18-yl] hydrogen carbonate.
What is the SMILES notation for [(9Z,26Z)-37-(dimethylamino)-34-methylheptatriaconta-9,26-dien-18-yl] hydrogen carbonate?
The canonical SMILES for [(9Z,26Z)-37-(dimethylamino)-34-methylheptatriaconta-9,26-dien-18-yl] hydrogen carbonate is CCCCCCCC/C=C\CCCCCCCC(CCCCCCC/C=C\CCCCCCC(C)CCCN(C)C)OC(=O)O.
What is the InChIKey of [(9Z,26Z)-37-(dimethylamino)-34-methylheptatriaconta-9,26-dien-18-yl] hydrogen carbonate?
The InChIKey is XMAPBFQUFHGUMZ-ZJQKOVPWSA-N. The full InChI is InChI=1S/C41H79NO3/c1-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31-36-40(45-41(43)44)37-32-29-26-23-20-17-14-15-18-21-24-27-30-34-39(2)35-33-38-42(3)4/h12-15,39-40H,5-11,16-38H2,1-4H3,(H,43,44)/b13-12-,15-14-.
What are the key properties of [(9Z,26Z)-37-(dimethylamino)-34-methylheptatriaconta-9,26-dien-18-yl] hydrogen carbonate?
[(9Z,26Z)-37-(dimethylamino)-34-methylheptatriaconta-9,26-dien-18-yl] hydrogen carbonate has a molecular weight of 634.09 g/mol, XLogP of 13.69, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,26Z)-37-(dimethylamino)-34-methylheptatriaconta-9,26-dien-18-yl] hydrogen carbonate is sourced from PubChem (CID 121330821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).