N,1-didodecyl-4-propyl-N-tridecylpiperazin-2-amine

C44H91N3 — CID 171640447

IUPACN,1-didodecyl-4-propyl-N-tridecylpiperazin-2-amine
SMILESCCCCCCCCCCCCCN(CCCCCCCCCCCC)C1CN(CCC)CCN1CCCCCCCCCCCC
InChIInChI=1S/C44H91N3/c1-5-9-12-15-18-21-24-27-29-32-35-39-46(38-34-31-28-25-22-19-16-13-10-6-2)44-43-45(37-8-4)41-42-47(44)40-36-33-30-26-23-20-17-14-11-7-3/h44H,5-43H2,1-4H3
InChIKeySTUNFIBDITYEJN-UHFFFAOYSA-N
MW662.23 g/mol
LogP13.79
Rot. Bonds37

About N,1-didodecyl-4-propyl-N-tridecylpiperazin-2-amine

N,1-didodecyl-4-propyl-N-tridecylpiperazin-2-amine (PubChem CID 171640447) has the molecular formula C44H91N3 and a molecular weight of 662.23 g/mol. Its IUPAC name is N,1-didodecyl-4-propyl-N-tridecylpiperazin-2-amine.

Molecular Properties

Compound NameN,1-didodecyl-4-propyl-N-tridecylpiperazin-2-amine
PubChem CID171640447
Molecular FormulaC44H91N3
Molecular Weight662.23 g/mol
Exact Mass661.72
IUPAC NameN,1-didodecyl-4-propyl-N-tridecylpiperazin-2-amine
SMILESCCCCCCCCCCCCCN(CCCCCCCCCCCC)C1CN(CCC)CCN1CCCCCCCCCCCC
InChIInChI=1S/C44H91N3/c1-5-9-12-15-18-21-24-27-29-32-35-39-46(38-34-31-28-25-22-19-16-13-10-6-2)44-43-45(37-8-4)41-42-47(44)40-36-33-30-26-23-20-17-14-11-7-3/h44H,5-43H2,1-4H3
InChIKeySTUNFIBDITYEJN-UHFFFAOYSA-N
XLogP13.79
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.23
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[heptadeca-9,12-dienyl(octadeca-9,12-dienyl)amino]ethyl]-N,N,1-tris(octadeca-9,12-dienyl)piperazin-2-amine
CID 123283979
N-dodecyl-N-[2-(3-methyl-4-tetradecyl-1,4-diazepan-1-yl)ethyl]tridecan-1-amine
CID 166922625
1-octylaziridine
CID 544653
1,4,7-tridodecyl-1,4,7-triazonane
CID 66887116
2-heptadecyl-1-octadecyl-3-propylimidazolidine
CID 20661967
1-heptyl-2-methylaziridine
CID 142378837
N-[3-(3-methyl-4-pentadecyl-1,4-diazepan-1-yl)propyl]-N-undecyldodecan-1-amine;N-methyl-N-tridecyltridecan-1-amine
CID 168888189
3-chloro-4-methyl-1-pentylpiperidine
CID 102960020
4-chloro-3-methyl-1-pentylpiperidine
CID 114682273
tridecyl 3-[3-[(3R)-4-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl]-3-methylpiperazin-1-yl]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73388577
1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane
CID 24824731
1-ethyl-4-heptylpiperazine
CID 21399221

Frequently Asked Questions

What is the IUPAC name of N,1-didodecyl-4-propyl-N-tridecylpiperazin-2-amine?
The IUPAC name of N,1-didodecyl-4-propyl-N-tridecylpiperazin-2-amine (CID 171640447) is N,1-didodecyl-4-propyl-N-tridecylpiperazin-2-amine.
What is the SMILES notation for N,1-didodecyl-4-propyl-N-tridecylpiperazin-2-amine?
The canonical SMILES for N,1-didodecyl-4-propyl-N-tridecylpiperazin-2-amine is CCCCCCCCCCCCCN(CCCCCCCCCCCC)C1CN(CCC)CCN1CCCCCCCCCCCC.
What is the InChIKey of N,1-didodecyl-4-propyl-N-tridecylpiperazin-2-amine?
The InChIKey is STUNFIBDITYEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H91N3/c1-5-9-12-15-18-21-24-27-29-32-35-39-46(38-34-31-28-25-22-19-16-13-10-6-2)44-43-45(37-8-4)41-42-47(44)40-36-33-30-26-23-20-17-14-11-7-3/h44H,5-43H2,1-4H3.
What are the key properties of N,1-didodecyl-4-propyl-N-tridecylpiperazin-2-amine?
N,1-didodecyl-4-propyl-N-tridecylpiperazin-2-amine has a molecular weight of 662.23 g/mol, XLogP of 13.79, 37 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-didodecyl-4-propyl-N-tridecylpiperazin-2-amine is sourced from PubChem (CID 171640447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).