N,N'-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]butane-1,4-diamine

C42H84N2O2 — CID 126505615

IUPACN,N'-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]butane-1,4-diamine
SMILESCCCCCCCC/C=C\CCCCCCCCOC(CNC)C(CNC)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H84N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45-41(39-43-3)42(40-44-4)46-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41-44H,5-18,23-40H2,1-4H3/b21-19-,22-20-
InChIKeyXDNVUOZRQWYSLM-WRBBJXAJSA-N
MW649.15 g/mol
LogP12.27
Rot. Bonds39

About N,N'-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]butane-1,4-diamine

N,N'-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]butane-1,4-diamine (PubChem CID 126505615) has the molecular formula C42H84N2O2 and a molecular weight of 649.15 g/mol. Its IUPAC name is N,N'-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]butane-1,4-diamine.

Molecular Properties

Compound NameN,N'-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]butane-1,4-diamine
PubChem CID126505615
Molecular FormulaC42H84N2O2
Molecular Weight649.15 g/mol
Exact Mass648.65
IUPAC NameN,N'-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]butane-1,4-diamine
SMILESCCCCCCCC/C=C\CCCCCCCCOC(CNC)C(CNC)OCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H84N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45-41(39-43-3)42(40-44-4)46-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41-44H,5-18,23-40H2,1-4H3/b21-19-,22-20-
InChIKeyXDNVUOZRQWYSLM-WRBBJXAJSA-N
XLogP12.27
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.15
LogP ≤ 512.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-2,3-bis[(Z)-octadec-9-enoxy]butane-1,4-diamine?
The IUPAC name of N,N'-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]butane-1,4-diamine (CID 126505615) is N,N'-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]butane-1,4-diamine.
What is the SMILES notation for N,N'-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]butane-1,4-diamine?
The canonical SMILES for N,N'-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]butane-1,4-diamine is CCCCCCCC/C=C\CCCCCCCCOC(CNC)C(CNC)OCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of N,N'-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]butane-1,4-diamine?
The InChIKey is XDNVUOZRQWYSLM-WRBBJXAJSA-N. The full InChI is InChI=1S/C42H84N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45-41(39-43-3)42(40-44-4)46-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,41-44H,5-18,23-40H2,1-4H3/b21-19-,22-20-.
What are the key properties of N,N'-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]butane-1,4-diamine?
N,N'-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]butane-1,4-diamine has a molecular weight of 649.15 g/mol, XLogP of 12.27, 39 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-2,3-bis[(Z)-octadec-9-enoxy]butane-1,4-diamine is sourced from PubChem (CID 126505615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).