[3-methyl-1-(1-methylpyrrolidin-2-yl)nonacosa-20,23-dien-12-yl] hydrogen carbonate

C36H67NO3 — CID 121330970

IUPAC[3-methyl-1-(1-methylpyrrolidin-2-yl)nonacosa-20,23-dien-12-yl] hydrogen carbonate
SMILESCCCCCC=CCC=CCCCCCCCC(CCCCCCCCC(C)CCC1CCCN1C)OC(=O)O
InChIInChI=1S/C36H67NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-35(40-36(38)39)29-24-21-18-17-19-22-26-33(2)30-31-34-27-25-32-37(34)3/h8-9,11-12,33-35H,4-7,10,13-32H2,1-3H3,(H,38,39)
InChIKeyLDMSFIVIBMILIO-UHFFFAOYSA-N
MW561.94 g/mol
LogP11.49
Rot. Bonds27

About [3-methyl-1-(1-methylpyrrolidin-2-yl)nonacosa-20,23-dien-12-yl] hydrogen carbonate

[3-methyl-1-(1-methylpyrrolidin-2-yl)nonacosa-20,23-dien-12-yl] hydrogen carbonate (PubChem CID 121330970) has the molecular formula C36H67NO3 and a molecular weight of 561.94 g/mol. Its IUPAC name is [3-methyl-1-(1-methylpyrrolidin-2-yl)nonacosa-20,23-dien-12-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-methyl-1-(1-methylpyrrolidin-2-yl)nonacosa-20,23-dien-12-yl] hydrogen carbonate
PubChem CID121330970
Molecular FormulaC36H67NO3
Molecular Weight561.94 g/mol
Exact Mass561.51
IUPAC Name[3-methyl-1-(1-methylpyrrolidin-2-yl)nonacosa-20,23-dien-12-yl] hydrogen carbonate
SMILESCCCCCC=CCC=CCCCCCCCC(CCCCCCCCC(C)CCC1CCCN1C)OC(=O)O
InChIInChI=1S/C36H67NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-35(40-36(38)39)29-24-21-18-17-19-22-26-33(2)30-31-34-27-25-32-37(34)3/h8-9,11-12,33-35H,4-7,10,13-32H2,1-3H3,(H,38,39)
InChIKeyLDMSFIVIBMILIO-UHFFFAOYSA-N
XLogP11.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.94
LogP ≤ 511.49
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 [3-methyl-1-(1-methylpyrrolidin-2-yl)nonacosa-20,23-dien-12-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-tetracont-9-en-18-yl] hydrogen carbonate
CID 88508610
[2-[4-[(1-methylpyrrolidin-2-yl)methylcarbamoyloxy]tetradecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146663865
[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 1-methylpiperidine-4-carboxylate
CID 58069677
6-[(26Z,29Z)-8-methylpentatriaconta-26,29-dien-17-yl]oxy-6-oxohexanoic acid
CID 174259035
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate
CID 172949810
(Z)-3-methyl-2-[2-[(2S)-1-methylpyrrolidin-2-yl]ethoxymethylamino]dec-4-enoic acid
CID 143056076
hexacosan-8-yl hydrogen carbonate
CID 87300461
heptadecan-9-yl hydrogen carbonate
CID 18183422
heptacosan-14-yl hydrogen carbonate
CID 87148310
icosan-10-yl hydrogen carbonate
CID 151448549
tricosan-7-yl hydrogen carbonate
CID 87300503
4-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-4-oxobutanoic acid
CID 176786113

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-(1-methylpyrrolidin-2-yl)nonacosa-20,23-dien-12-yl] hydrogen carbonate?
The IUPAC name of [3-methyl-1-(1-methylpyrrolidin-2-yl)nonacosa-20,23-dien-12-yl] hydrogen carbonate (CID 121330970) is [3-methyl-1-(1-methylpyrrolidin-2-yl)nonacosa-20,23-dien-12-yl] hydrogen carbonate.
What is the SMILES notation for [3-methyl-1-(1-methylpyrrolidin-2-yl)nonacosa-20,23-dien-12-yl] hydrogen carbonate?
The canonical SMILES for [3-methyl-1-(1-methylpyrrolidin-2-yl)nonacosa-20,23-dien-12-yl] hydrogen carbonate is CCCCCC=CCC=CCCCCCCCC(CCCCCCCCC(C)CCC1CCCN1C)OC(=O)O.
What is the InChIKey of [3-methyl-1-(1-methylpyrrolidin-2-yl)nonacosa-20,23-dien-12-yl] hydrogen carbonate?
The InChIKey is LDMSFIVIBMILIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H67NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-35(40-36(38)39)29-24-21-18-17-19-22-26-33(2)30-31-34-27-25-32-37(34)3/h8-9,11-12,33-35H,4-7,10,13-32H2,1-3H3,(H,38,39).
What are the key properties of [3-methyl-1-(1-methylpyrrolidin-2-yl)nonacosa-20,23-dien-12-yl] hydrogen carbonate?
[3-methyl-1-(1-methylpyrrolidin-2-yl)nonacosa-20,23-dien-12-yl] hydrogen carbonate has a molecular weight of 561.94 g/mol, XLogP of 11.49, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-(1-methylpyrrolidin-2-yl)nonacosa-20,23-dien-12-yl] hydrogen carbonate is sourced from PubChem (CID 121330970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).