1-[5-(decylamino)pentyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]dodecan-2-ol

C34H72N4O — CID 59630645

IUPAC1-[5-(decylamino)pentyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]dodecan-2-ol
SMILESCCCCCCCCCCNCCCCCN(CCN1CCN(C)CC1)CC(O)CCCCCCCCCC
InChIInChI=1S/C34H72N4O/c1-4-6-8-10-12-14-16-19-23-34(39)33-38(32-31-37-29-27-36(3)28-30-37)26-22-18-21-25-35-24-20-17-15-13-11-9-7-5-2/h34-35,39H,4-33H2,1-3H3
InChIKeyICBJXHLABJBHAY-UHFFFAOYSA-N
MW552.98 g/mol
LogP7.33
Rot. Bonds29

About 1-[5-(decylamino)pentyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]dodecan-2-ol

1-[5-(decylamino)pentyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]dodecan-2-ol (PubChem CID 59630645) has the molecular formula C34H72N4O and a molecular weight of 552.98 g/mol. Its IUPAC name is 1-[5-(decylamino)pentyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]dodecan-2-ol.

Molecular Properties

Compound Name1-[5-(decylamino)pentyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]dodecan-2-ol
PubChem CID59630645
Molecular FormulaC34H72N4O
Molecular Weight552.98 g/mol
Exact Mass552.57
IUPAC Name1-[5-(decylamino)pentyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]dodecan-2-ol
SMILESCCCCCCCCCCNCCCCCN(CCN1CCN(C)CC1)CC(O)CCCCCCCCCC
InChIInChI=1S/C34H72N4O/c1-4-6-8-10-12-14-16-19-23-34(39)33-38(32-31-37-29-27-36(3)28-30-37)26-22-18-21-25-35-24-20-17-15-13-11-9-7-5-2/h34-35,39H,4-33H2,1-3H3
InChIKeyICBJXHLABJBHAY-UHFFFAOYSA-N
XLogP7.33
TPSA41.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.98
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(methylamino)ethyl-[2-[4-[2-(tridecylamino)ethyl]piperazin-1-yl]ethyl]amino]dodecan-2-ol
CID 161265025
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-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethyl-(2-hydroxydodecyl)amino]ethyl]piperazin-1-yl]ethylamino]dodecan-2-ol
CID 155677711
1-[2-[decyl-[2-(didecylamino)ethyl]amino]ethyl-(2-piperidin-1-ylethyl)amino]dodecan-2-ol
CID 58527607
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-[2-[2-[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]ethyl-[3-(4-methylpiperazin-1-yl)propyl]amino]ethylsulfanyl]ethyl-(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171080509
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-[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
2-octyldodecyl 3-[2-hydroxydodecyl-[4-(4-methylpiperazin-1-yl)butyl]amino]propanoate
CID 164813939
1-[2-[4-[2-[2-[bis(2-hydroxydodecyl)amino]ethylsulfanyl]ethyl]piperazin-1-yl]ethyl-(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171080471
4-[4-[2-(didodecylamino)ethyl]piperazin-1-yl]-1-N,1-N,2-N-tri(nonyl)butane-1,2-diamine
CID 163439854

Frequently Asked Questions

What is the IUPAC name of 1-[5-(decylamino)pentyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]dodecan-2-ol?
The IUPAC name of 1-[5-(decylamino)pentyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]dodecan-2-ol (CID 59630645) is 1-[5-(decylamino)pentyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]dodecan-2-ol.
What is the SMILES notation for 1-[5-(decylamino)pentyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]dodecan-2-ol?
The canonical SMILES for 1-[5-(decylamino)pentyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]dodecan-2-ol is CCCCCCCCCCNCCCCCN(CCN1CCN(C)CC1)CC(O)CCCCCCCCCC.
What is the InChIKey of 1-[5-(decylamino)pentyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]dodecan-2-ol?
The InChIKey is ICBJXHLABJBHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H72N4O/c1-4-6-8-10-12-14-16-19-23-34(39)33-38(32-31-37-29-27-36(3)28-30-37)26-22-18-21-25-35-24-20-17-15-13-11-9-7-5-2/h34-35,39H,4-33H2,1-3H3.
What are the key properties of 1-[5-(decylamino)pentyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]dodecan-2-ol?
1-[5-(decylamino)pentyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]dodecan-2-ol has a molecular weight of 552.98 g/mol, XLogP of 7.33, 29 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(decylamino)pentyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]dodecan-2-ol is sourced from PubChem (CID 59630645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).