N,N,N',N'-tetra(undecyl)pentane-1,5-diamine

C49H102N2 — CID 152635971

IUPACN,N,N',N'-tetra(undecyl)pentane-1,5-diamine
SMILESCCCCCCCCCCCN(CCCCCCCCCCC)CCCCCN(CCCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C49H102N2/c1-5-9-13-17-21-25-29-33-38-44-50(45-39-34-30-26-22-18-14-10-6-2)48-42-37-43-49-51(46-40-35-31-27-23-19-15-11-7-3)47-41-36-32-28-24-20-16-12-8-4/h5-49H2,1-4H3
InChIKeyZENRARKQDQLTED-UHFFFAOYSA-N
MW719.37 g/mol
LogP16.88
Rot. Bonds46

About N,N,N',N'-tetra(undecyl)pentane-1,5-diamine

N,N,N',N'-tetra(undecyl)pentane-1,5-diamine (PubChem CID 152635971) has the molecular formula C49H102N2 and a molecular weight of 719.37 g/mol. Its IUPAC name is N,N,N',N'-tetra(undecyl)pentane-1,5-diamine.

Molecular Properties

Compound NameN,N,N',N'-tetra(undecyl)pentane-1,5-diamine
PubChem CID152635971
Molecular FormulaC49H102N2
Molecular Weight719.37 g/mol
Exact Mass718.80
IUPAC NameN,N,N',N'-tetra(undecyl)pentane-1,5-diamine
SMILESCCCCCCCCCCCN(CCCCCCCCCCC)CCCCCN(CCCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C49H102N2/c1-5-9-13-17-21-25-29-33-38-44-50(45-39-34-30-26-22-18-14-10-6-2)48-42-37-43-49-51(46-40-35-31-27-23-19-15-11-7-3)47-41-36-32-28-24-20-16-12-8-4/h5-49H2,1-4H3
InChIKeyZENRARKQDQLTED-UHFFFAOYSA-N
XLogP16.88
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds46
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.37
LogP ≤ 516.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N-dioctyloctan-1-amine
CID 14227
N,N-dihexyloctan-1-amine
CID 21418080
N-docosyl-N-icosyldocosan-1-amine
CID 23464225
N,N-dipentylhexadecan-1-amine
CID 139723811
N-pentadecyl-N-pentylpentadecan-1-amine
CID 139722928
N-heptadecyl-N-heptylheptadecan-1-amine
CID 139722683
N,N-didecyltridecan-1-amine
CID 139723202
N,N-dipentyltridecan-1-amine
CID 139723521
N,N'-didodecyl-N,N'-dioctylhexane-1,6-diamine
CID 154294870
N,N-dioctyloctan-1-amine;silane
CID 174796791

Frequently Asked Questions

What is the IUPAC name of N,N,N',N'-tetra(undecyl)pentane-1,5-diamine?
The IUPAC name of N,N,N',N'-tetra(undecyl)pentane-1,5-diamine (CID 152635971) is N,N,N',N'-tetra(undecyl)pentane-1,5-diamine.
What is the SMILES notation for N,N,N',N'-tetra(undecyl)pentane-1,5-diamine?
The canonical SMILES for N,N,N',N'-tetra(undecyl)pentane-1,5-diamine is CCCCCCCCCCCN(CCCCCCCCCCC)CCCCCN(CCCCCCCCCCC)CCCCCCCCCCC.
What is the InChIKey of N,N,N',N'-tetra(undecyl)pentane-1,5-diamine?
The InChIKey is ZENRARKQDQLTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H102N2/c1-5-9-13-17-21-25-29-33-38-44-50(45-39-34-30-26-22-18-14-10-6-2)48-42-37-43-49-51(46-40-35-31-27-23-19-15-11-7-3)47-41-36-32-28-24-20-16-12-8-4/h5-49H2,1-4H3.
What are the key properties of N,N,N',N'-tetra(undecyl)pentane-1,5-diamine?
N,N,N',N'-tetra(undecyl)pentane-1,5-diamine has a molecular weight of 719.37 g/mol, XLogP of 16.88, 46 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N'-tetra(undecyl)pentane-1,5-diamine is sourced from PubChem (CID 152635971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).