1-[3-(3-aminopropyl)hexadecylamino]-3-[4-[3-[3-(3-aminopropyl)hexadecylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol

C48H102N6O2 — CID 24896025

IUPAC1-[3-(3-aminopropyl)hexadecylamino]-3-[4-[3-[3-(3-aminopropyl)hexadecylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
SMILESCCCCCCCCCCCCCC(CCCN)CCNCC(O)CN1CCN(CC(O)CNCCC(CCCN)CCCCCCCCCCCCC)CC1
InChIInChI=1S/C48H102N6O2/c1-3-5-7-9-11-13-15-17-19-21-23-27-45(29-25-33-49)31-35-51-41-47(55)43-53-37-39-54(40-38-53)44-48(56)42-52-36-32-46(30-26-34-50)28-24-22-20-18-16-14-12-10-8-6-4-2/h45-48,51-52,55-56H,3-44,49-50H2,1-2H3
InChIKeyCYTJVGCFFMLVAG-UHFFFAOYSA-N
MW795.38 g/mol
LogP9.40
Rot. Bonds44

About 1-[3-(3-aminopropyl)hexadecylamino]-3-[4-[3-[3-(3-aminopropyl)hexadecylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol

1-[3-(3-aminopropyl)hexadecylamino]-3-[4-[3-[3-(3-aminopropyl)hexadecylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol (PubChem CID 24896025) has the molecular formula C48H102N6O2 and a molecular weight of 795.38 g/mol. Its IUPAC name is 1-[3-(3-aminopropyl)hexadecylamino]-3-[4-[3-[3-(3-aminopropyl)hexadecylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[3-(3-aminopropyl)hexadecylamino]-3-[4-[3-[3-(3-aminopropyl)hexadecylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
PubChem CID24896025
Molecular FormulaC48H102N6O2
Molecular Weight795.38 g/mol
Exact Mass794.81
IUPAC Name1-[3-(3-aminopropyl)hexadecylamino]-3-[4-[3-[3-(3-aminopropyl)hexadecylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
SMILESCCCCCCCCCCCCCC(CCCN)CCNCC(O)CN1CCN(CC(O)CNCCC(CCCN)CCCCCCCCCCCCC)CC1
InChIInChI=1S/C48H102N6O2/c1-3-5-7-9-11-13-15-17-19-21-23-27-45(29-25-33-49)31-35-51-41-47(55)43-53-37-39-54(40-38-53)44-48(56)42-52-36-32-46(30-26-34-50)28-24-22-20-18-16-14-12-10-8-6-4-2/h45-48,51-52,55-56H,3-44,49-50H2,1-2H3
InChIKeyCYTJVGCFFMLVAG-UHFFFAOYSA-N
XLogP9.40
TPSA123.04 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.38
LogP ≤ 59.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-aminopropyl)hexadecylamino]-3-[4-[3-[3-(3-aminopropyl)hexadecylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[3-(3-aminopropyl)hexadecylamino]-3-[4-[3-[3-(3-aminopropyl)hexadecylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol (CID 24896025) is 1-[3-(3-aminopropyl)hexadecylamino]-3-[4-[3-[3-(3-aminopropyl)hexadecylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[3-(3-aminopropyl)hexadecylamino]-3-[4-[3-[3-(3-aminopropyl)hexadecylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[3-(3-aminopropyl)hexadecylamino]-3-[4-[3-[3-(3-aminopropyl)hexadecylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol is CCCCCCCCCCCCCC(CCCN)CCNCC(O)CN1CCN(CC(O)CNCCC(CCCN)CCCCCCCCCCCCC)CC1.
What is the InChIKey of 1-[3-(3-aminopropyl)hexadecylamino]-3-[4-[3-[3-(3-aminopropyl)hexadecylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
The InChIKey is CYTJVGCFFMLVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H102N6O2/c1-3-5-7-9-11-13-15-17-19-21-23-27-45(29-25-33-49)31-35-51-41-47(55)43-53-37-39-54(40-38-53)44-48(56)42-52-36-32-46(30-26-34-50)28-24-22-20-18-16-14-12-10-8-6-4-2/h45-48,51-52,55-56H,3-44,49-50H2,1-2H3.
What are the key properties of 1-[3-(3-aminopropyl)hexadecylamino]-3-[4-[3-[3-(3-aminopropyl)hexadecylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol?
1-[3-(3-aminopropyl)hexadecylamino]-3-[4-[3-[3-(3-aminopropyl)hexadecylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol has a molecular weight of 795.38 g/mol, XLogP of 9.40, 44 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-aminopropyl)hexadecylamino]-3-[4-[3-[3-(3-aminopropyl)hexadecylamino]-2-hydroxypropyl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 24896025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).