1-[3-aminopropyl-[12-[3-aminopropyl(2-hydroxyhexadecyl)amino]dodecyl]amino]hexadecan-2-ol

C50H106N4O2 — CID 71359787

IUPAC1-[3-aminopropyl-[12-[3-aminopropyl(2-hydroxyhexadecyl)amino]dodecyl]amino]hexadecan-2-ol
SMILESCCCCCCCCCCCCCCC(O)CN(CCCN)CCCCCCCCCCCCN(CCCN)CC(O)CCCCCCCCCCCCCC
InChIInChI=1S/C50H106N4O2/c1-3-5-7-9-11-13-15-17-21-25-29-33-39-49(55)47-53(45-37-41-51)43-35-31-27-23-19-20-24-28-32-36-44-54(46-38-42-52)48-50(56)40-34-30-26-22-18-16-14-12-10-8-6-4-2/h49-50,55-56H,3-48,51-52H2,1-2H3
InChIKeyNIGVQPLBZIZPDL-UHFFFAOYSA-N
MW795.42 g/mol
LogP13.09
Rot. Bonds49

About 1-[3-aminopropyl-[12-[3-aminopropyl(2-hydroxyhexadecyl)amino]dodecyl]amino]hexadecan-2-ol

1-[3-aminopropyl-[12-[3-aminopropyl(2-hydroxyhexadecyl)amino]dodecyl]amino]hexadecan-2-ol (PubChem CID 71359787) has the molecular formula C50H106N4O2 and a molecular weight of 795.42 g/mol. Its IUPAC name is 1-[3-aminopropyl-[12-[3-aminopropyl(2-hydroxyhexadecyl)amino]dodecyl]amino]hexadecan-2-ol.

Molecular Properties

Compound Name1-[3-aminopropyl-[12-[3-aminopropyl(2-hydroxyhexadecyl)amino]dodecyl]amino]hexadecan-2-ol
PubChem CID71359787
Molecular FormulaC50H106N4O2
Molecular Weight795.42 g/mol
Exact Mass794.83
IUPAC Name1-[3-aminopropyl-[12-[3-aminopropyl(2-hydroxyhexadecyl)amino]dodecyl]amino]hexadecan-2-ol
SMILESCCCCCCCCCCCCCCC(O)CN(CCCN)CCCCCCCCCCCCN(CCCN)CC(O)CCCCCCCCCCCCCC
InChIInChI=1S/C50H106N4O2/c1-3-5-7-9-11-13-15-17-21-25-29-33-39-49(55)47-53(45-37-41-51)43-35-31-27-23-19-20-24-28-32-36-44-54(46-38-42-52)48-50(56)40-34-30-26-22-18-16-14-12-10-8-6-4-2/h49-50,55-56H,3-48,51-52H2,1-2H3
InChIKeyNIGVQPLBZIZPDL-UHFFFAOYSA-N
XLogP13.09
TPSA98.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.42
LogP ≤ 513.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-aminopropyl-[12-[3-aminopropyl(2-hydroxyhexadecyl)amino]dodecyl]amino]hexadecan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-aminopropyl-[13-[3-aminopropyl(2-hydroxytetradecyl)amino]tridecyl]amino]tetradecan-2-ol
CID 59095622
1-(dibutylamino)undecan-2-ol
CID 101275149
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
[5-[3-aminopropyl-[4-[3-aminopropyl-[5-(2-hexyldecanoyloxy)-2-hydroxypentyl]amino]butyl]amino]-4-hydroxypentyl] 2-hexyldecanoate
CID 172572378
1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171428816
1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol
CID 162693436
N'-(8-octylhexadecyl)-N'-undecylpropane-1,3-diamine
CID 170756701
2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid
CID 154597375
1-amino-4-[4-[(3-amino-2-hydroxypropyl)-tetradecylamino]butyl]octadecan-2-ol
CID 148647551
1-[2-hydroxydodecyl(3-sulfanylpropyl)amino]dodecan-2-ol
CID 162693417
1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol
CID 86567590
tetrakis[3-[bis(2-hydroxytetradecyl)amino]propyl]azanium
CID 88928952

Frequently Asked Questions

What is the IUPAC name of 1-[3-aminopropyl-[12-[3-aminopropyl(2-hydroxyhexadecyl)amino]dodecyl]amino]hexadecan-2-ol?
The IUPAC name of 1-[3-aminopropyl-[12-[3-aminopropyl(2-hydroxyhexadecyl)amino]dodecyl]amino]hexadecan-2-ol (CID 71359787) is 1-[3-aminopropyl-[12-[3-aminopropyl(2-hydroxyhexadecyl)amino]dodecyl]amino]hexadecan-2-ol.
What is the SMILES notation for 1-[3-aminopropyl-[12-[3-aminopropyl(2-hydroxyhexadecyl)amino]dodecyl]amino]hexadecan-2-ol?
The canonical SMILES for 1-[3-aminopropyl-[12-[3-aminopropyl(2-hydroxyhexadecyl)amino]dodecyl]amino]hexadecan-2-ol is CCCCCCCCCCCCCCC(O)CN(CCCN)CCCCCCCCCCCCN(CCCN)CC(O)CCCCCCCCCCCCCC.
What is the InChIKey of 1-[3-aminopropyl-[12-[3-aminopropyl(2-hydroxyhexadecyl)amino]dodecyl]amino]hexadecan-2-ol?
The InChIKey is NIGVQPLBZIZPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H106N4O2/c1-3-5-7-9-11-13-15-17-21-25-29-33-39-49(55)47-53(45-37-41-51)43-35-31-27-23-19-20-24-28-32-36-44-54(46-38-42-52)48-50(56)40-34-30-26-22-18-16-14-12-10-8-6-4-2/h49-50,55-56H,3-48,51-52H2,1-2H3.
What are the key properties of 1-[3-aminopropyl-[12-[3-aminopropyl(2-hydroxyhexadecyl)amino]dodecyl]amino]hexadecan-2-ol?
1-[3-aminopropyl-[12-[3-aminopropyl(2-hydroxyhexadecyl)amino]dodecyl]amino]hexadecan-2-ol has a molecular weight of 795.42 g/mol, XLogP of 13.09, 49 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-aminopropyl-[12-[3-aminopropyl(2-hydroxyhexadecyl)amino]dodecyl]amino]hexadecan-2-ol is sourced from PubChem (CID 71359787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).