[(23Z,26Z)-1-(dimethylamino)-4-methyldotriaconta-23,26-dien-13-yl] hydrogen carbonate

C36H69NO3 — CID 121330893

IUPAC[(23Z,26Z)-1-(dimethylamino)-4-methyldotriaconta-23,26-dien-13-yl] hydrogen carbonate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCCC(C)CCCN(C)C)OC(=O)O
InChIInChI=1S/C36H69NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-31-35(40-36(38)39)32-27-24-21-20-22-25-29-34(2)30-28-33-37(3)4/h9-10,12-13,34-35H,5-8,11,14-33H2,1-4H3,(H,38,39)/b10-9-,13-12-
InChIKeyDEQIRJGTLWDHOU-UTJQPWESSA-N
MW563.95 g/mol
LogP11.74
Rot. Bonds30

About [(23Z,26Z)-1-(dimethylamino)-4-methyldotriaconta-23,26-dien-13-yl] hydrogen carbonate

[(23Z,26Z)-1-(dimethylamino)-4-methyldotriaconta-23,26-dien-13-yl] hydrogen carbonate (PubChem CID 121330893) has the molecular formula C36H69NO3 and a molecular weight of 563.95 g/mol. Its IUPAC name is [(23Z,26Z)-1-(dimethylamino)-4-methyldotriaconta-23,26-dien-13-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(23Z,26Z)-1-(dimethylamino)-4-methyldotriaconta-23,26-dien-13-yl] hydrogen carbonate
PubChem CID121330893
Molecular FormulaC36H69NO3
Molecular Weight563.95 g/mol
Exact Mass563.53
IUPAC Name[(23Z,26Z)-1-(dimethylamino)-4-methyldotriaconta-23,26-dien-13-yl] hydrogen carbonate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCCC(C)CCCN(C)C)OC(=O)O
InChIInChI=1S/C36H69NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-31-35(40-36(38)39)32-27-24-21-20-22-25-29-34(2)30-28-33-37(3)4/h9-10,12-13,34-35H,5-8,11,14-33H2,1-4H3,(H,38,39)/b10-9-,13-12-
InChIKeyDEQIRJGTLWDHOU-UTJQPWESSA-N
XLogP11.74
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.95
LogP ≤ 511.74
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'}

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Frequently Asked Questions

What is the IUPAC name of [(23Z,26Z)-1-(dimethylamino)-4-methyldotriaconta-23,26-dien-13-yl] hydrogen carbonate?
The IUPAC name of [(23Z,26Z)-1-(dimethylamino)-4-methyldotriaconta-23,26-dien-13-yl] hydrogen carbonate (CID 121330893) is [(23Z,26Z)-1-(dimethylamino)-4-methyldotriaconta-23,26-dien-13-yl] hydrogen carbonate.
What is the SMILES notation for [(23Z,26Z)-1-(dimethylamino)-4-methyldotriaconta-23,26-dien-13-yl] hydrogen carbonate?
The canonical SMILES for [(23Z,26Z)-1-(dimethylamino)-4-methyldotriaconta-23,26-dien-13-yl] hydrogen carbonate is CCCCC/C=C\C/C=C\CCCCCCCCCC(CCCCCCCCC(C)CCCN(C)C)OC(=O)O.
What is the InChIKey of [(23Z,26Z)-1-(dimethylamino)-4-methyldotriaconta-23,26-dien-13-yl] hydrogen carbonate?
The InChIKey is DEQIRJGTLWDHOU-UTJQPWESSA-N. The full InChI is InChI=1S/C36H69NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-31-35(40-36(38)39)32-27-24-21-20-22-25-29-34(2)30-28-33-37(3)4/h9-10,12-13,34-35H,5-8,11,14-33H2,1-4H3,(H,38,39)/b10-9-,13-12-.
What are the key properties of [(23Z,26Z)-1-(dimethylamino)-4-methyldotriaconta-23,26-dien-13-yl] hydrogen carbonate?
[(23Z,26Z)-1-(dimethylamino)-4-methyldotriaconta-23,26-dien-13-yl] hydrogen carbonate has a molecular weight of 563.95 g/mol, XLogP of 11.74, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(23Z,26Z)-1-(dimethylamino)-4-methyldotriaconta-23,26-dien-13-yl] hydrogen carbonate is sourced from PubChem (CID 121330893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).