2-(dimethylamino)ethyl N-[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamate

C41H76N2O2 — CID 130350620

IUPAC2-(dimethylamino)ethyl N-[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C=C\CCCCC)NC(=O)OCCN(C)C
InChIInChI=1S/C41H76N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(42-41(44)45-39-38-43(3)4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,18-21,40H,5-12,17,22-39H2,1-4H3,(H,42,44)/b15-13-,16-14+,20-18-,21-19-
InChIKeyFQBWLTYWCCZBGQ-ADMWARDPSA-N
MW629.07 g/mol
LogP12.66
Rot. Bonds33

About 2-(dimethylamino)ethyl N-[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamate

2-(dimethylamino)ethyl N-[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamate (PubChem CID 130350620) has the molecular formula C41H76N2O2 and a molecular weight of 629.07 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl N-[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamate
PubChem CID130350620
Molecular FormulaC41H76N2O2
Molecular Weight629.07 g/mol
Exact Mass628.59
IUPAC Name2-(dimethylamino)ethyl N-[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C=C\CCCCC)NC(=O)OCCN(C)C
InChIInChI=1S/C41H76N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(42-41(44)45-39-38-43(3)4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,18-21,40H,5-12,17,22-39H2,1-4H3,(H,42,44)/b15-13-,16-14+,20-18-,21-19-
InChIKeyFQBWLTYWCCZBGQ-ADMWARDPSA-N
XLogP12.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.07
LogP ≤ 512.66
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl N-[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamate?
The IUPAC name of 2-(dimethylamino)ethyl N-[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamate (CID 130350620) is 2-(dimethylamino)ethyl N-[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamate.
What is the SMILES notation for 2-(dimethylamino)ethyl N-[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamate?
The canonical SMILES for 2-(dimethylamino)ethyl N-[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamate is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C=C\CCCCC)NC(=O)OCCN(C)C.
What is the InChIKey of 2-(dimethylamino)ethyl N-[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamate?
The InChIKey is FQBWLTYWCCZBGQ-ADMWARDPSA-N. The full InChI is InChI=1S/C41H76N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40(42-41(44)45-39-38-43(3)4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,18-21,40H,5-12,17,22-39H2,1-4H3,(H,42,44)/b15-13-,16-14+,20-18-,21-19-.
What are the key properties of 2-(dimethylamino)ethyl N-[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamate?
2-(dimethylamino)ethyl N-[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamate has a molecular weight of 629.07 g/mol, XLogP of 12.66, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl N-[(6E,8Z,27Z,30Z)-hexatriaconta-6,8,27,30-tetraen-18-yl]carbamate is sourced from PubChem (CID 130350620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).