N,N-dimethyl-N'-[2-[(Z)-octadec-9-enoxy]ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diamine

C43H86N2O — CID 87968542

IUPACN,N-dimethyl-N'-[2-[(Z)-octadec-9-enoxy]ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diamine
SMILESCCCCCCCC/C=C\CCCCCCCCOCCNCC(CCCCCCCC/C=C\CCCCCCCC)CN(C)C
InChIInChI=1S/C43H86N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(42-45(3)4)41-44-38-40-46-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,43-44H,5-18,23-42H2,1-4H3/b21-19-,22-20-
InChIKeyINZUKXDBRHXVNR-WRBBJXAJSA-N
MW647.17 g/mol
LogP13.24
Rot. Bonds39

About N,N-dimethyl-N'-[2-[(Z)-octadec-9-enoxy]ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diamine

N,N-dimethyl-N'-[2-[(Z)-octadec-9-enoxy]ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diamine (PubChem CID 87968542) has the molecular formula C43H86N2O and a molecular weight of 647.17 g/mol. Its IUPAC name is N,N-dimethyl-N'-[2-[(Z)-octadec-9-enoxy]ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diamine.

Molecular Properties

Compound NameN,N-dimethyl-N'-[2-[(Z)-octadec-9-enoxy]ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diamine
PubChem CID87968542
Molecular FormulaC43H86N2O
Molecular Weight647.17 g/mol
Exact Mass646.67
IUPAC NameN,N-dimethyl-N'-[2-[(Z)-octadec-9-enoxy]ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diamine
SMILESCCCCCCCC/C=C\CCCCCCCCOCCNCC(CCCCCCCC/C=C\CCCCCCCC)CN(C)C
InChIInChI=1S/C43H86N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(42-45(3)4)41-44-38-40-46-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,43-44H,5-18,23-42H2,1-4H3/b21-19-,22-20-
InChIKeyINZUKXDBRHXVNR-WRBBJXAJSA-N
XLogP13.24
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.17
LogP ≤ 513.24
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 N,N-dimethyl-N'-[2-[(Z)-octadec-9-enoxy]ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diamine?
The IUPAC name of N,N-dimethyl-N'-[2-[(Z)-octadec-9-enoxy]ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diamine (CID 87968542) is N,N-dimethyl-N'-[2-[(Z)-octadec-9-enoxy]ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diamine.
What is the SMILES notation for N,N-dimethyl-N'-[2-[(Z)-octadec-9-enoxy]ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diamine?
The canonical SMILES for N,N-dimethyl-N'-[2-[(Z)-octadec-9-enoxy]ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diamine is CCCCCCCC/C=C\CCCCCCCCOCCNCC(CCCCCCCC/C=C\CCCCCCCC)CN(C)C.
What is the InChIKey of N,N-dimethyl-N'-[2-[(Z)-octadec-9-enoxy]ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diamine?
The InChIKey is INZUKXDBRHXVNR-WRBBJXAJSA-N. The full InChI is InChI=1S/C43H86N2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(42-45(3)4)41-44-38-40-46-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,43-44H,5-18,23-42H2,1-4H3/b21-19-,22-20-.
What are the key properties of N,N-dimethyl-N'-[2-[(Z)-octadec-9-enoxy]ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diamine?
N,N-dimethyl-N'-[2-[(Z)-octadec-9-enoxy]ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diamine has a molecular weight of 647.17 g/mol, XLogP of 13.24, 39 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[2-[(Z)-octadec-9-enoxy]ethyl]-2-[(Z)-octadec-9-enyl]propane-1,3-diamine is sourced from PubChem (CID 87968542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).