N,N,N',N'-tetraethyl-2,6-bis[(Z)-hexadec-7-enyl]heptanediamide

C47H90N2O2 — CID 11672109

IUPACN,N,N',N'-tetraethyl-2,6-bis[(Z)-hexadec-7-enyl]heptanediamide
SMILESCCCCCCCC/C=C\CCCCCCC(CCCC(CCCCCC/C=C\CCCCCCCC)C(=O)N(CC)CC)C(=O)N(CC)CC
InChIInChI=1S/C47H90N2O2/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-37-40-44(46(50)48(9-3)10-4)42-39-43-45(47(51)49(11-5)12-6)41-38-36-34-32-30-28-26-24-22-20-18-16-14-8-2/h25-28,44-45H,7-24,29-43H2,1-6H3/b27-25-,28-26-
InChIKeyOHORXFICZUDJCQ-LBXGSASVSA-N
MW715.25 g/mol
LogP14.42
Rot. Bonds38

About N,N,N',N'-tetraethyl-2,6-bis[(Z)-hexadec-7-enyl]heptanediamide

N,N,N',N'-tetraethyl-2,6-bis[(Z)-hexadec-7-enyl]heptanediamide (PubChem CID 11672109) has the molecular formula C47H90N2O2 and a molecular weight of 715.25 g/mol. Its IUPAC name is N,N,N',N'-tetraethyl-2,6-bis[(Z)-hexadec-7-enyl]heptanediamide.

Molecular Properties

Compound NameN,N,N',N'-tetraethyl-2,6-bis[(Z)-hexadec-7-enyl]heptanediamide
PubChem CID11672109
Molecular FormulaC47H90N2O2
Molecular Weight715.25 g/mol
Exact Mass714.70
IUPAC NameN,N,N',N'-tetraethyl-2,6-bis[(Z)-hexadec-7-enyl]heptanediamide
SMILESCCCCCCCC/C=C\CCCCCCC(CCCC(CCCCCC/C=C\CCCCCCCC)C(=O)N(CC)CC)C(=O)N(CC)CC
InChIInChI=1S/C47H90N2O2/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-37-40-44(46(50)48(9-3)10-4)42-39-43-45(47(51)49(11-5)12-6)41-38-36-34-32-30-28-26-24-22-20-18-16-14-8-2/h25-28,44-45H,7-24,29-43H2,1-6H3/b27-25-,28-26-
InChIKeyOHORXFICZUDJCQ-LBXGSASVSA-N
XLogP14.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.25
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,N',N'-tetraethyl-2,6-bis[(Z)-hexadec-7-enyl]heptanediamide?
The IUPAC name of N,N,N',N'-tetraethyl-2,6-bis[(Z)-hexadec-7-enyl]heptanediamide (CID 11672109) is N,N,N',N'-tetraethyl-2,6-bis[(Z)-hexadec-7-enyl]heptanediamide.
What is the SMILES notation for N,N,N',N'-tetraethyl-2,6-bis[(Z)-hexadec-7-enyl]heptanediamide?
The canonical SMILES for N,N,N',N'-tetraethyl-2,6-bis[(Z)-hexadec-7-enyl]heptanediamide is CCCCCCCC/C=C\CCCCCCC(CCCC(CCCCCC/C=C\CCCCCCCC)C(=O)N(CC)CC)C(=O)N(CC)CC.
What is the InChIKey of N,N,N',N'-tetraethyl-2,6-bis[(Z)-hexadec-7-enyl]heptanediamide?
The InChIKey is OHORXFICZUDJCQ-LBXGSASVSA-N. The full InChI is InChI=1S/C47H90N2O2/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-37-40-44(46(50)48(9-3)10-4)42-39-43-45(47(51)49(11-5)12-6)41-38-36-34-32-30-28-26-24-22-20-18-16-14-8-2/h25-28,44-45H,7-24,29-43H2,1-6H3/b27-25-,28-26-.
What are the key properties of N,N,N',N'-tetraethyl-2,6-bis[(Z)-hexadec-7-enyl]heptanediamide?
N,N,N',N'-tetraethyl-2,6-bis[(Z)-hexadec-7-enyl]heptanediamide has a molecular weight of 715.25 g/mol, XLogP of 14.42, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N'-tetraethyl-2,6-bis[(Z)-hexadec-7-enyl]heptanediamide is sourced from PubChem (CID 11672109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).