1-[2-(methylamino)ethyl-[2-[4-[2-(tridecylamino)ethyl]piperazin-1-yl]ethyl]amino]dodecan-2-ol

C36H77N5O — CID 161265025

IUPAC1-[2-(methylamino)ethyl-[2-[4-[2-(tridecylamino)ethyl]piperazin-1-yl]ethyl]amino]dodecan-2-ol
SMILESCCCCCCCCCCCCCNCCN1CCN(CCN(CCNC)CC(O)CCCCCCCCCC)CC1
InChIInChI=1S/C36H77N5O/c1-4-6-8-10-12-14-15-16-18-20-22-24-38-26-28-39-29-31-40(32-30-39)33-34-41(27-25-37-3)35-36(42)23-21-19-17-13-11-9-7-5-2/h36-38,42H,4-35H2,1-3H3
InChIKeyLYNZZCHLDDVILM-UHFFFAOYSA-N
MW596.05 g/mol
LogP6.92
Rot. Bonds32

About 1-[2-(methylamino)ethyl-[2-[4-[2-(tridecylamino)ethyl]piperazin-1-yl]ethyl]amino]dodecan-2-ol

1-[2-(methylamino)ethyl-[2-[4-[2-(tridecylamino)ethyl]piperazin-1-yl]ethyl]amino]dodecan-2-ol (PubChem CID 161265025) has the molecular formula C36H77N5O and a molecular weight of 596.05 g/mol. Its IUPAC name is 1-[2-(methylamino)ethyl-[2-[4-[2-(tridecylamino)ethyl]piperazin-1-yl]ethyl]amino]dodecan-2-ol.

Molecular Properties

Compound Name1-[2-(methylamino)ethyl-[2-[4-[2-(tridecylamino)ethyl]piperazin-1-yl]ethyl]amino]dodecan-2-ol
PubChem CID161265025
Molecular FormulaC36H77N5O
Molecular Weight596.05 g/mol
Exact Mass595.61
IUPAC Name1-[2-(methylamino)ethyl-[2-[4-[2-(tridecylamino)ethyl]piperazin-1-yl]ethyl]amino]dodecan-2-ol
SMILESCCCCCCCCCCCCCNCCN1CCN(CCN(CCNC)CC(O)CCCCCCCCCC)CC1
InChIInChI=1S/C36H77N5O/c1-4-6-8-10-12-14-15-16-18-20-22-24-38-26-28-39-29-31-40(32-30-39)33-34-41(27-25-37-3)35-36(42)23-21-19-17-13-11-9-7-5-2/h36-38,42H,4-35H2,1-3H3
InChIKeyLYNZZCHLDDVILM-UHFFFAOYSA-N
XLogP6.92
TPSA54.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.05
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-(methylamino)ethyl-[2-[4-[2-(tridecylamino)ethyl]piperazin-1-yl]ethyl]amino]dodecan-2-ol with MolForge

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Related Compounds

1-[5-(decylamino)pentyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]dodecan-2-ol
CID 59630645
1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol
CID 155677711
1-[2-[4-[2-[2-aminoethyl(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethyl-methylamino]dodecan-2-ol;N-[2-(4-butylpiperazin-1-yl)ethyl]-N',N'-didecylethane-1,2-diamine;1-[2-[4-[2-(decylamino)ethyl]piperazin-1-yl]ethyl-[2-(methylamino)ethyl]amino]dodecan-2-ol;1-[2-(didecylamino)ethyl-[2-(4-propylpiperazin-1-yl)ethyl]amino]dodecan-2-ol;ethenol;1-[2-(methylamino)ethyl-[2-[4-[2-(tridecylamino)ethyl]piperazin-1-yl]ethyl]amino]dodecan-2-ol
CID 161265024
1-[2-hydroxydodecyl-[2-[2-hydroxydodecyl-[2-[4-[2-[2-hydroxydodecyl(2-hydroxyundecyl)amino]ethyl]piperazin-1-yl]ethyl]amino]ethyl]amino]tetradecan-2-ol
CID 163496629
1-[4-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]dodecan-2-ol
CID 46901149
1-[2-[4-(2-aminoethyl)piperazin-1-yl]ethyl-propylamino]dodecan-2-ol
CID 118243054
1-[2-[decyl-[2-(didecylamino)ethyl]amino]ethyl-(2-piperidin-1-ylethyl)amino]dodecan-2-ol
CID 58527607
1-[2-[2-[2-[bis(2-hydroxytetradecyl)amino]ethoxy]ethoxy]ethyl-[2-[4-[2-[2-[2-[bis(2-hydroxytetradecyl)amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethyl]amino]tetradecan-2-ol
CID 171653812
1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]ethyl]piperazin-1-yl]ethyl-(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171080471
N'-dodecyl-N-[2-[4-[2-[dodecyl(ethyl)amino]ethyl]piperazin-1-yl]ethyl]-N'-undecylethane-1,2-diamine
CID 156799393
N-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]ethyl]pentan-1-amine
CID 62889239
N-[2-[4-[2-[methyl(pentyl)amino]ethyl]piperazin-1-yl]ethyl]heptan-1-amine
CID 143882413

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylamino)ethyl-[2-[4-[2-(tridecylamino)ethyl]piperazin-1-yl]ethyl]amino]dodecan-2-ol?
The IUPAC name of 1-[2-(methylamino)ethyl-[2-[4-[2-(tridecylamino)ethyl]piperazin-1-yl]ethyl]amino]dodecan-2-ol (CID 161265025) is 1-[2-(methylamino)ethyl-[2-[4-[2-(tridecylamino)ethyl]piperazin-1-yl]ethyl]amino]dodecan-2-ol.
What is the SMILES notation for 1-[2-(methylamino)ethyl-[2-[4-[2-(tridecylamino)ethyl]piperazin-1-yl]ethyl]amino]dodecan-2-ol?
The canonical SMILES for 1-[2-(methylamino)ethyl-[2-[4-[2-(tridecylamino)ethyl]piperazin-1-yl]ethyl]amino]dodecan-2-ol is CCCCCCCCCCCCCNCCN1CCN(CCN(CCNC)CC(O)CCCCCCCCCC)CC1.
What is the InChIKey of 1-[2-(methylamino)ethyl-[2-[4-[2-(tridecylamino)ethyl]piperazin-1-yl]ethyl]amino]dodecan-2-ol?
The InChIKey is LYNZZCHLDDVILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H77N5O/c1-4-6-8-10-12-14-15-16-18-20-22-24-38-26-28-39-29-31-40(32-30-39)33-34-41(27-25-37-3)35-36(42)23-21-19-17-13-11-9-7-5-2/h36-38,42H,4-35H2,1-3H3.
What are the key properties of 1-[2-(methylamino)ethyl-[2-[4-[2-(tridecylamino)ethyl]piperazin-1-yl]ethyl]amino]dodecan-2-ol?
1-[2-(methylamino)ethyl-[2-[4-[2-(tridecylamino)ethyl]piperazin-1-yl]ethyl]amino]dodecan-2-ol has a molecular weight of 596.05 g/mol, XLogP of 6.92, 32 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylamino)ethyl-[2-[4-[2-(tridecylamino)ethyl]piperazin-1-yl]ethyl]amino]dodecan-2-ol is sourced from PubChem (CID 161265025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).