[1-(dimethylamino)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate

C34H65NO3 — CID 121330867

IUPAC[1-(dimethylamino)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate
SMILESCCCCCC=CCC=CCCCCCCCC(CCCCCCCCC(C)CCCN(C)C)OC(=O)O
InChIInChI=1S/C34H65NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-29-33(38-34(36)37)30-25-22-19-18-20-23-27-32(2)28-26-31-35(3)4/h9-10,12-13,32-33H,5-8,11,14-31H2,1-4H3,(H,36,37)
InChIKeyYJAQIFPLEPPVGM-UHFFFAOYSA-N
MW535.90 g/mol
LogP10.96
Rot. Bonds28

About [1-(dimethylamino)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate

[1-(dimethylamino)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate (PubChem CID 121330867) has the molecular formula C34H65NO3 and a molecular weight of 535.90 g/mol. Its IUPAC name is [1-(dimethylamino)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(dimethylamino)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate
PubChem CID121330867
Molecular FormulaC34H65NO3
Molecular Weight535.90 g/mol
Exact Mass535.50
IUPAC Name[1-(dimethylamino)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate
SMILESCCCCCC=CCC=CCCCCCCCC(CCCCCCCCC(C)CCCN(C)C)OC(=O)O
InChIInChI=1S/C34H65NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-29-33(38-34(36)37)30-25-22-19-18-20-23-27-32(2)28-26-31-35(3)4/h9-10,12-13,32-33H,5-8,11,14-31H2,1-4H3,(H,36,37)
InChIKeyYJAQIFPLEPPVGM-UHFFFAOYSA-N
XLogP10.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.90
LogP ≤ 510.96
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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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 [1-(dimethylamino)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate?
The IUPAC name of [1-(dimethylamino)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate (CID 121330867) is [1-(dimethylamino)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate.
What is the SMILES notation for [1-(dimethylamino)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate?
The canonical SMILES for [1-(dimethylamino)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate is CCCCCC=CCC=CCCCCCCCC(CCCCCCCCC(C)CCCN(C)C)OC(=O)O.
What is the InChIKey of [1-(dimethylamino)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate?
The InChIKey is YJAQIFPLEPPVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H65NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-29-33(38-34(36)37)30-25-22-19-18-20-23-27-32(2)28-26-31-35(3)4/h9-10,12-13,32-33H,5-8,11,14-31H2,1-4H3,(H,36,37).
What are the key properties of [1-(dimethylamino)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate?
[1-(dimethylamino)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate has a molecular weight of 535.90 g/mol, XLogP of 10.96, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)-4-methyltriaconta-21,24-dien-13-yl] hydrogen carbonate is sourced from PubChem (CID 121330867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).