1-amino-4-[2-[1-[4-[1-[3-(3-amino-2-hydroxypropyl)hexadecylamino]propyl]piperazin-1-yl]propylamino]ethyl]heptadecan-2-ol

C48H102N6O2 — CID 66777599

IUPAC1-amino-4-[2-[1-[4-[1-[3-(3-amino-2-hydroxypropyl)hexadecylamino]propyl]piperazin-1-yl]propylamino]ethyl]heptadecan-2-ol
SMILESCCCCCCCCCCCCCC(CCNC(CC)N1CCN(C(CC)NCCC(CCCCCCCCCCCCC)CC(O)CN)CC1)CC(O)CN
InChIInChI=1S/C48H102N6O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-43(39-45(55)41-49)31-33-51-47(7-3)53-35-37-54(38-36-53)48(8-4)52-34-32-44(40-46(56)42-50)30-28-26-24-22-20-18-16-14-12-10-6-2/h43-48,51-52,55-56H,5-42,49-50H2,1-4H3
InChIKeyLQUJFONKKGCLNL-UHFFFAOYSA-N
MW795.38 g/mol
LogP10.09
Rot. Bonds42

About 1-amino-4-[2-[1-[4-[1-[3-(3-amino-2-hydroxypropyl)hexadecylamino]propyl]piperazin-1-yl]propylamino]ethyl]heptadecan-2-ol

1-amino-4-[2-[1-[4-[1-[3-(3-amino-2-hydroxypropyl)hexadecylamino]propyl]piperazin-1-yl]propylamino]ethyl]heptadecan-2-ol (PubChem CID 66777599) has the molecular formula C48H102N6O2 and a molecular weight of 795.38 g/mol. Its IUPAC name is 1-amino-4-[2-[1-[4-[1-[3-(3-amino-2-hydroxypropyl)hexadecylamino]propyl]piperazin-1-yl]propylamino]ethyl]heptadecan-2-ol.

Molecular Properties

Compound Name1-amino-4-[2-[1-[4-[1-[3-(3-amino-2-hydroxypropyl)hexadecylamino]propyl]piperazin-1-yl]propylamino]ethyl]heptadecan-2-ol
PubChem CID66777599
Molecular FormulaC48H102N6O2
Molecular Weight795.38 g/mol
Exact Mass794.81
IUPAC Name1-amino-4-[2-[1-[4-[1-[3-(3-amino-2-hydroxypropyl)hexadecylamino]propyl]piperazin-1-yl]propylamino]ethyl]heptadecan-2-ol
SMILESCCCCCCCCCCCCCC(CCNC(CC)N1CCN(C(CC)NCCC(CCCCCCCCCCCCC)CC(O)CN)CC1)CC(O)CN
InChIInChI=1S/C48H102N6O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-43(39-45(55)41-49)31-33-51-47(7-3)53-35-37-54(38-36-53)48(8-4)52-34-32-44(40-46(56)42-50)30-28-26-24-22-20-18-16-14-12-10-6-2/h43-48,51-52,55-56H,5-42,49-50H2,1-4H3
InChIKeyLQUJFONKKGCLNL-UHFFFAOYSA-N
XLogP10.09
TPSA123.04 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds42
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.38
LogP ≤ 510.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-amino-4-[2-[1-[4-[1-[3-(3-amino-2-hydroxypropyl)hexadecylamino]propyl]piperazin-1-yl]propylamino]ethyl]heptadecan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-amino-4-butyloctan-2-ol
CID 57288695
1-amino-4-[4-[(3-amino-2-hydroxypropyl)-tetradecylamino]butyl]octadecan-2-ol
CID 148647551
9-hexylheptadecan-7-ol
CID 19871685
1-aminohenicosan-2-ol
CID 88605177
(2R)-1-aminooctan-2-ol
CID 13476237
4-ethyltridecane-1,2-diol
CID 174824955
2-octylhexane-1,4-diol
CID 155059029
2-hexyloctadecan-1-amine
CID 87546751
(2S)-2-hexyldecan-1-amine
CID 129368307
2-dodecylhexadecan-1-amine
CID 23048605
9-heptyl-11-octylnonadecane
CID 91326024
11,13-didecyltricosane
CID 91473894

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[2-[1-[4-[1-[3-(3-amino-2-hydroxypropyl)hexadecylamino]propyl]piperazin-1-yl]propylamino]ethyl]heptadecan-2-ol?
The IUPAC name of 1-amino-4-[2-[1-[4-[1-[3-(3-amino-2-hydroxypropyl)hexadecylamino]propyl]piperazin-1-yl]propylamino]ethyl]heptadecan-2-ol (CID 66777599) is 1-amino-4-[2-[1-[4-[1-[3-(3-amino-2-hydroxypropyl)hexadecylamino]propyl]piperazin-1-yl]propylamino]ethyl]heptadecan-2-ol.
What is the SMILES notation for 1-amino-4-[2-[1-[4-[1-[3-(3-amino-2-hydroxypropyl)hexadecylamino]propyl]piperazin-1-yl]propylamino]ethyl]heptadecan-2-ol?
The canonical SMILES for 1-amino-4-[2-[1-[4-[1-[3-(3-amino-2-hydroxypropyl)hexadecylamino]propyl]piperazin-1-yl]propylamino]ethyl]heptadecan-2-ol is CCCCCCCCCCCCCC(CCNC(CC)N1CCN(C(CC)NCCC(CCCCCCCCCCCCC)CC(O)CN)CC1)CC(O)CN.
What is the InChIKey of 1-amino-4-[2-[1-[4-[1-[3-(3-amino-2-hydroxypropyl)hexadecylamino]propyl]piperazin-1-yl]propylamino]ethyl]heptadecan-2-ol?
The InChIKey is LQUJFONKKGCLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H102N6O2/c1-5-9-11-13-15-17-19-21-23-25-27-29-43(39-45(55)41-49)31-33-51-47(7-3)53-35-37-54(38-36-53)48(8-4)52-34-32-44(40-46(56)42-50)30-28-26-24-22-20-18-16-14-12-10-6-2/h43-48,51-52,55-56H,5-42,49-50H2,1-4H3.
What are the key properties of 1-amino-4-[2-[1-[4-[1-[3-(3-amino-2-hydroxypropyl)hexadecylamino]propyl]piperazin-1-yl]propylamino]ethyl]heptadecan-2-ol?
1-amino-4-[2-[1-[4-[1-[3-(3-amino-2-hydroxypropyl)hexadecylamino]propyl]piperazin-1-yl]propylamino]ethyl]heptadecan-2-ol has a molecular weight of 795.38 g/mol, XLogP of 10.09, 42 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[2-[1-[4-[1-[3-(3-amino-2-hydroxypropyl)hexadecylamino]propyl]piperazin-1-yl]propylamino]ethyl]heptadecan-2-ol is sourced from PubChem (CID 66777599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).