[(5Z,21Z,24Z)-1-(dimethylamino)-4-methyltriaconta-5,21,24-trien-13-yl] hydrogen carbonate

C34H63NO3 — CID 121330757

IUPAC[(5Z,21Z,24Z)-1-(dimethylamino)-4-methyltriaconta-5,21,24-trien-13-yl] hydrogen carbonate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(CCCCCC/C=C\C(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/h9-10,12-13,23,27,32-33H,5-8,11,14-22,24-26,28-31H2,1-4H3,(H,36,37)/b10-9-,13-12-,27-23-
InChIKeyJWPXHDBRLHELSF-VYFJVXOISA-N
MW533.88 g/mol
LogP10.74
Rot. Bonds27

About [(5Z,21Z,24Z)-1-(dimethylamino)-4-methyltriaconta-5,21,24-trien-13-yl] hydrogen carbonate

[(5Z,21Z,24Z)-1-(dimethylamino)-4-methyltriaconta-5,21,24-trien-13-yl] hydrogen carbonate (PubChem CID 121330757) has the molecular formula C34H63NO3 and a molecular weight of 533.88 g/mol. Its IUPAC name is [(5Z,21Z,24Z)-1-(dimethylamino)-4-methyltriaconta-5,21,24-trien-13-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(5Z,21Z,24Z)-1-(dimethylamino)-4-methyltriaconta-5,21,24-trien-13-yl] hydrogen carbonate
PubChem CID121330757
Molecular FormulaC34H63NO3
Molecular Weight533.88 g/mol
Exact Mass533.48
IUPAC Name[(5Z,21Z,24Z)-1-(dimethylamino)-4-methyltriaconta-5,21,24-trien-13-yl] hydrogen carbonate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(CCCCCC/C=C\C(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/h9-10,12-13,23,27,32-33H,5-8,11,14-22,24-26,28-31H2,1-4H3,(H,36,37)/b10-9-,13-12-,27-23-
InChIKeyJWPXHDBRLHELSF-VYFJVXOISA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(5Z,21Z,24Z)-1-(dimethylamino)-4-methyltriaconta-5,21,24-trien-13-yl] hydrogen carbonate?
The IUPAC name of [(5Z,21Z,24Z)-1-(dimethylamino)-4-methyltriaconta-5,21,24-trien-13-yl] hydrogen carbonate (CID 121330757) is [(5Z,21Z,24Z)-1-(dimethylamino)-4-methyltriaconta-5,21,24-trien-13-yl] hydrogen carbonate.
What is the SMILES notation for [(5Z,21Z,24Z)-1-(dimethylamino)-4-methyltriaconta-5,21,24-trien-13-yl] hydrogen carbonate?
The canonical SMILES for [(5Z,21Z,24Z)-1-(dimethylamino)-4-methyltriaconta-5,21,24-trien-13-yl] hydrogen carbonate is CCCCC/C=C\C/C=C\CCCCCCCC(CCCCCC/C=C\C(C)CCCN(C)C)OC(=O)O.
What is the InChIKey of [(5Z,21Z,24Z)-1-(dimethylamino)-4-methyltriaconta-5,21,24-trien-13-yl] hydrogen carbonate?
The InChIKey is JWPXHDBRLHELSF-VYFJVXOISA-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/h9-10,12-13,23,27,32-33H,5-8,11,14-22,24-26,28-31H2,1-4H3,(H,36,37)/b10-9-,13-12-,27-23-.
What are the key properties of [(5Z,21Z,24Z)-1-(dimethylamino)-4-methyltriaconta-5,21,24-trien-13-yl] hydrogen carbonate?
[(5Z,21Z,24Z)-1-(dimethylamino)-4-methyltriaconta-5,21,24-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 [(5Z,21Z,24Z)-1-(dimethylamino)-4-methyltriaconta-5,21,24-trien-13-yl] hydrogen carbonate is sourced from PubChem (CID 121330757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).