[(11Z,14Z)-4-[4-(dimethylamino)butyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate

C45H83NO3 — CID 121330991

IUPAC[(11Z,14Z)-4-[4-(dimethylamino)butyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(COC(=O)O)CC(CCCCCC/C=C\C/C=C\CCCCC)CCCCN(C)C
InChIInChI=1S/C45H83NO3/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39-44(42-49-45(47)48)41-43(38-35-36-40-46(3)4)37-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h13-16,19-21,23,43-44H,5-12,17-18,22,24-42H2,1-4H3,(H,47,48)/b15-13-,16-14-,21-19-,23-20-
InChIKeyVWCYZFXGRYWHEA-PNOCIVJDSA-N
MW686.16 g/mol
LogP14.66
Rot. Bonds37

About [(11Z,14Z)-4-[4-(dimethylamino)butyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate

[(11Z,14Z)-4-[4-(dimethylamino)butyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate (PubChem CID 121330991) has the molecular formula C45H83NO3 and a molecular weight of 686.16 g/mol. Its IUPAC name is [(11Z,14Z)-4-[4-(dimethylamino)butyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate.

Molecular Properties

Compound Name[(11Z,14Z)-4-[4-(dimethylamino)butyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate
PubChem CID121330991
Molecular FormulaC45H83NO3
Molecular Weight686.16 g/mol
Exact Mass685.64
IUPAC Name[(11Z,14Z)-4-[4-(dimethylamino)butyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(COC(=O)O)CC(CCCCCC/C=C\C/C=C\CCCCC)CCCCN(C)C
InChIInChI=1S/C45H83NO3/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39-44(42-49-45(47)48)41-43(38-35-36-40-46(3)4)37-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h13-16,19-21,23,43-44H,5-12,17-18,22,24-42H2,1-4H3,(H,47,48)/b15-13-,16-14-,21-19-,23-20-
InChIKeyVWCYZFXGRYWHEA-PNOCIVJDSA-N
XLogP14.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.16
LogP ≤ 514.66
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 [(11Z,14Z)-4-[4-(dimethylamino)butyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate?
The IUPAC name of [(11Z,14Z)-4-[4-(dimethylamino)butyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate (CID 121330991) is [(11Z,14Z)-4-[4-(dimethylamino)butyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate.
What is the SMILES notation for [(11Z,14Z)-4-[4-(dimethylamino)butyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate?
The canonical SMILES for [(11Z,14Z)-4-[4-(dimethylamino)butyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate is CCCCC/C=C\C/C=C\CCCCCCCCC(COC(=O)O)CC(CCCCCC/C=C\C/C=C\CCCCC)CCCCN(C)C.
What is the InChIKey of [(11Z,14Z)-4-[4-(dimethylamino)butyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate?
The InChIKey is VWCYZFXGRYWHEA-PNOCIVJDSA-N. The full InChI is InChI=1S/C45H83NO3/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39-44(42-49-45(47)48)41-43(38-35-36-40-46(3)4)37-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h13-16,19-21,23,43-44H,5-12,17-18,22,24-42H2,1-4H3,(H,47,48)/b15-13-,16-14-,21-19-,23-20-.
What are the key properties of [(11Z,14Z)-4-[4-(dimethylamino)butyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate?
[(11Z,14Z)-4-[4-(dimethylamino)butyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate has a molecular weight of 686.16 g/mol, XLogP of 14.66, 37 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(11Z,14Z)-4-[4-(dimethylamino)butyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienyl] hydrogen carbonate is sourced from PubChem (CID 121330991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).