N,N,N',N'-tetrahexadecylmethanediamine

C65H134N2 — CID 19352225

IUPACN,N,N',N'-tetrahexadecylmethanediamine
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CN(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
InChIInChI=1S/C65H134N2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-66(62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)65-67(63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-65H2,1-4H3
InChIKeyFZGHWZJUHGICDG-UHFFFAOYSA-N
MW943.80 g/mol
LogP23.47
Rot. Bonds62

About N,N,N',N'-tetrahexadecylmethanediamine

N,N,N',N'-tetrahexadecylmethanediamine (PubChem CID 19352225) has the molecular formula C65H134N2 and a molecular weight of 943.80 g/mol. Its IUPAC name is N,N,N',N'-tetrahexadecylmethanediamine.

Molecular Properties

Compound NameN,N,N',N'-tetrahexadecylmethanediamine
PubChem CID19352225
Molecular FormulaC65H134N2
Molecular Weight943.80 g/mol
Exact Mass943.05
IUPAC NameN,N,N',N'-tetrahexadecylmethanediamine
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CN(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
InChIInChI=1S/C65H134N2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-66(62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)65-67(63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-65H2,1-4H3
InChIKeyFZGHWZJUHGICDG-UHFFFAOYSA-N
XLogP23.47
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds62
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.80
LogP ≤ 523.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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,N,N',N'-tetra(undecyl)pentane-1,5-diamine
CID 152635971
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

Frequently Asked Questions

What is the IUPAC name of N,N,N',N'-tetrahexadecylmethanediamine?
The IUPAC name of N,N,N',N'-tetrahexadecylmethanediamine (CID 19352225) is N,N,N',N'-tetrahexadecylmethanediamine.
What is the SMILES notation for N,N,N',N'-tetrahexadecylmethanediamine?
The canonical SMILES for N,N,N',N'-tetrahexadecylmethanediamine is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CN(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.
What is the InChIKey of N,N,N',N'-tetrahexadecylmethanediamine?
The InChIKey is FZGHWZJUHGICDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H134N2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-66(62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)65-67(63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h5-65H2,1-4H3.
What are the key properties of N,N,N',N'-tetrahexadecylmethanediamine?
N,N,N',N'-tetrahexadecylmethanediamine has a molecular weight of 943.80 g/mol, XLogP of 23.47, 62 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N'-tetrahexadecylmethanediamine is sourced from PubChem (CID 19352225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).