[(21Z,24Z,27Z)-1-(dimethylamino)-4-methyltriaconta-21,24,27-trien-13-yl] hydrogen carbonate

C34H63NO3 — CID 121330861

IUPAC[(21Z,24Z,27Z)-1-(dimethylamino)-4-methyltriaconta-21,24,27-trien-13-yl] hydrogen carbonate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(CCCCCCCCC(C)CCCN(C)C)OC(=O)O
InChIInChI=1S/C34H63NO3/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/h6-7,9-10,12-13,32-33H,5,8,11,14-31H2,1-4H3,(H,36,37)/b7-6-,10-9-,13-12-
InChIKeyBDVPNASYFNFTRU-QNEBEIHSSA-N
MW533.88 g/mol
LogP10.74
Rot. Bonds27

About [(21Z,24Z,27Z)-1-(dimethylamino)-4-methyltriaconta-21,24,27-trien-13-yl] hydrogen carbonate

[(21Z,24Z,27Z)-1-(dimethylamino)-4-methyltriaconta-21,24,27-trien-13-yl] hydrogen carbonate (PubChem CID 121330861) has the molecular formula C34H63NO3 and a molecular weight of 533.88 g/mol. Its IUPAC name is [(21Z,24Z,27Z)-1-(dimethylamino)-4-methyltriaconta-21,24,27-trien-13-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(21Z,24Z,27Z)-1-(dimethylamino)-4-methyltriaconta-21,24,27-trien-13-yl] hydrogen carbonate
PubChem CID121330861
Molecular FormulaC34H63NO3
Molecular Weight533.88 g/mol
Exact Mass533.48
IUPAC Name[(21Z,24Z,27Z)-1-(dimethylamino)-4-methyltriaconta-21,24,27-trien-13-yl] hydrogen carbonate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(CCCCCCCCC(C)CCCN(C)C)OC(=O)O
InChIInChI=1S/C34H63NO3/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/h6-7,9-10,12-13,32-33H,5,8,11,14-31H2,1-4H3,(H,36,37)/b7-6-,10-9-,13-12-
InChIKeyBDVPNASYFNFTRU-QNEBEIHSSA-N
XLogP10.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.88
LogP ≤ 510.74
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 [(21Z,24Z,27Z)-1-(dimethylamino)-4-methyltriaconta-21,24,27-trien-13-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 [(21Z,24Z,27Z)-1-(dimethylamino)-4-methyltriaconta-21,24,27-trien-13-yl] hydrogen carbonate?
The IUPAC name of [(21Z,24Z,27Z)-1-(dimethylamino)-4-methyltriaconta-21,24,27-trien-13-yl] hydrogen carbonate (CID 121330861) is [(21Z,24Z,27Z)-1-(dimethylamino)-4-methyltriaconta-21,24,27-trien-13-yl] hydrogen carbonate.
What is the SMILES notation for [(21Z,24Z,27Z)-1-(dimethylamino)-4-methyltriaconta-21,24,27-trien-13-yl] hydrogen carbonate?
The canonical SMILES for [(21Z,24Z,27Z)-1-(dimethylamino)-4-methyltriaconta-21,24,27-trien-13-yl] hydrogen carbonate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(CCCCCCCCC(C)CCCN(C)C)OC(=O)O.
What is the InChIKey of [(21Z,24Z,27Z)-1-(dimethylamino)-4-methyltriaconta-21,24,27-trien-13-yl] hydrogen carbonate?
The InChIKey is BDVPNASYFNFTRU-QNEBEIHSSA-N. The full InChI is InChI=1S/C34H63NO3/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/h6-7,9-10,12-13,32-33H,5,8,11,14-31H2,1-4H3,(H,36,37)/b7-6-,10-9-,13-12-.
What are the key properties of [(21Z,24Z,27Z)-1-(dimethylamino)-4-methyltriaconta-21,24,27-trien-13-yl] hydrogen carbonate?
[(21Z,24Z,27Z)-1-(dimethylamino)-4-methyltriaconta-21,24,27-trien-13-yl] hydrogen carbonate has a molecular weight of 533.88 g/mol, XLogP of 10.74, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(21Z,24Z,27Z)-1-(dimethylamino)-4-methyltriaconta-21,24,27-trien-13-yl] hydrogen carbonate is sourced from PubChem (CID 121330861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).