N'-(aziridin-1-yl)-N,N'-di(tetradecyl)-N-tridecylmethanediamine;1-dodecyl-1-tetradecylhydrazine;methane

C71H151N5 — CID 170756792

IUPACN'-(aziridin-1-yl)-N,N'-di(tetradecyl)-N-tridecylmethanediamine;1-dodecyl-1-tetradecylhydrazine;methane
SMILESC.CCCCCCCCCCCCCCN(CCCCCCCCCCCCC)CN(CCCCCCCCCCCCCC)N1CC1.CCCCCCCCCCCCCCN(N)CCCCCCCCCCCC
InChIInChI=1S/C44H91N3.C26H56N2.CH4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-45(39-36-33-30-27-24-21-18-15-12-9-6-3)44-47(46-42-43-46)41-38-35-32-29-26-23-20-17-14-11-8-5-2;1-3-5-7-9-11-13-15-16-18-20-22-24-26-28(27)25-23-21-19-17-14-12-10-8-6-4-2;/h4-44H2,1-3H3;3-27H2,1-2H3;1H4
InChIKeyXDQLPDJLYNFQJB-UHFFFAOYSA-N
MW1075.02 g/mol
LogP23.91
Rot. Bonds65

About N'-(aziridin-1-yl)-N,N'-di(tetradecyl)-N-tridecylmethanediamine;1-dodecyl-1-tetradecylhydrazine;methane

N'-(aziridin-1-yl)-N,N'-di(tetradecyl)-N-tridecylmethanediamine;1-dodecyl-1-tetradecylhydrazine;methane (PubChem CID 170756792) has the molecular formula C71H151N5 and a molecular weight of 1075.02 g/mol. Its IUPAC name is N'-(aziridin-1-yl)-N,N'-di(tetradecyl)-N-tridecylmethanediamine;1-dodecyl-1-tetradecylhydrazine;methane.

Molecular Properties

Compound NameN'-(aziridin-1-yl)-N,N'-di(tetradecyl)-N-tridecylmethanediamine;1-dodecyl-1-tetradecylhydrazine;methane
PubChem CID170756792
Molecular FormulaC71H151N5
Molecular Weight1075.02 g/mol
Exact Mass1074.20
IUPAC NameN'-(aziridin-1-yl)-N,N'-di(tetradecyl)-N-tridecylmethanediamine;1-dodecyl-1-tetradecylhydrazine;methane
SMILESC.CCCCCCCCCCCCCCN(CCCCCCCCCCCCC)CN(CCCCCCCCCCCCCC)N1CC1.CCCCCCCCCCCCCCN(N)CCCCCCCCCCCC
InChIInChI=1S/C44H91N3.C26H56N2.CH4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-45(39-36-33-30-27-24-21-18-15-12-9-6-3)44-47(46-42-43-46)41-38-35-32-29-26-23-20-17-14-11-8-5-2;1-3-5-7-9-11-13-15-16-18-20-22-24-26-28(27)25-23-21-19-17-14-12-10-8-6-4-2;/h4-44H2,1-3H3;3-27H2,1-2H3;1H4
InChIKeyXDQLPDJLYNFQJB-UHFFFAOYSA-N
XLogP23.91
TPSA38.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds65
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.02
LogP ≤ 523.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N,N,N',N'-tetrahexadecylmethanediamine
CID 19352225
N,N-dioctadecyloctadecan-1-amine;hydrochloride
CID 45050162
N,N-dibutylpentadecan-1-amine
CID 4175227
N-butyl-N-dodecyldodecan-1-amine;ethane
CID 177188855
N-butyl-N-undecyldodecan-1-amine
CID 168880724
1-ethyl-1-tridecylhydrazine
CID 150294770
chloromethane;N,N-dioctyloctan-1-amine
CID 87084732
2-[amino(hexyl)amino]ethanol
CID 174585549
N,N-dipentyltridecan-1-amine
CID 139723521
N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N-dihexyloctan-1-amine
CID 21418080

Frequently Asked Questions

What is the IUPAC name of N'-(aziridin-1-yl)-N,N'-di(tetradecyl)-N-tridecylmethanediamine;1-dodecyl-1-tetradecylhydrazine;methane?
The IUPAC name of N'-(aziridin-1-yl)-N,N'-di(tetradecyl)-N-tridecylmethanediamine;1-dodecyl-1-tetradecylhydrazine;methane (CID 170756792) is N'-(aziridin-1-yl)-N,N'-di(tetradecyl)-N-tridecylmethanediamine;1-dodecyl-1-tetradecylhydrazine;methane.
What is the SMILES notation for N'-(aziridin-1-yl)-N,N'-di(tetradecyl)-N-tridecylmethanediamine;1-dodecyl-1-tetradecylhydrazine;methane?
The canonical SMILES for N'-(aziridin-1-yl)-N,N'-di(tetradecyl)-N-tridecylmethanediamine;1-dodecyl-1-tetradecylhydrazine;methane is C.CCCCCCCCCCCCCCN(CCCCCCCCCCCCC)CN(CCCCCCCCCCCCCC)N1CC1.CCCCCCCCCCCCCCN(N)CCCCCCCCCCCC.
What is the InChIKey of N'-(aziridin-1-yl)-N,N'-di(tetradecyl)-N-tridecylmethanediamine;1-dodecyl-1-tetradecylhydrazine;methane?
The InChIKey is XDQLPDJLYNFQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H91N3.C26H56N2.CH4/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-45(39-36-33-30-27-24-21-18-15-12-9-6-3)44-47(46-42-43-46)41-38-35-32-29-26-23-20-17-14-11-8-5-2;1-3-5-7-9-11-13-15-16-18-20-22-24-26-28(27)25-23-21-19-17-14-12-10-8-6-4-2;/h4-44H2,1-3H3;3-27H2,1-2H3;1H4.
What are the key properties of N'-(aziridin-1-yl)-N,N'-di(tetradecyl)-N-tridecylmethanediamine;1-dodecyl-1-tetradecylhydrazine;methane?
N'-(aziridin-1-yl)-N,N'-di(tetradecyl)-N-tridecylmethanediamine;1-dodecyl-1-tetradecylhydrazine;methane has a molecular weight of 1075.02 g/mol, XLogP of 23.91, 65 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(aziridin-1-yl)-N,N'-di(tetradecyl)-N-tridecylmethanediamine;1-dodecyl-1-tetradecylhydrazine;methane is sourced from PubChem (CID 170756792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).