1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-2-ol

C66H136N2O8 — CID 170444415

IUPAC1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-2-ol
SMILESCCCCCCCCCCCCOCC(O)CN(CCCCCCN(CC(O)COCCCCCCCCCCCC)CC(O)COCCCCCCCCCCCC)CC(O)COCCCCCCCCCCCC
InChIInChI=1S/C66H136N2O8/c1-5-9-13-17-21-25-29-33-39-45-51-73-59-63(69)55-67(56-64(70)60-74-52-46-40-34-30-26-22-18-14-10-6-2)49-43-37-38-44-50-68(57-65(71)61-75-53-47-41-35-31-27-23-19-15-11-7-3)58-66(72)62-76-54-48-42-36-32-28-24-20-16-12-8-4/h63-66,69-72H,5-62H2,1-4H3
InChIKeyWVDBAXDVAZOJFO-UHFFFAOYSA-N
MW1085.82 g/mol
LogP16.34
Rot. Bonds67

About 1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-2-ol

1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-2-ol (PubChem CID 170444415) has the molecular formula C66H136N2O8 and a molecular weight of 1085.82 g/mol. Its IUPAC name is 1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-2-ol.

Molecular Properties

Compound Name1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-2-ol
PubChem CID170444415
Molecular FormulaC66H136N2O8
Molecular Weight1085.82 g/mol
Exact Mass1085.03
IUPAC Name1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-2-ol
SMILESCCCCCCCCCCCCOCC(O)CN(CCCCCCN(CC(O)COCCCCCCCCCCCC)CC(O)COCCCCCCCCCCCC)CC(O)COCCCCCCCCCCCC
InChIInChI=1S/C66H136N2O8/c1-5-9-13-17-21-25-29-33-39-45-51-73-59-63(69)55-67(56-64(70)60-74-52-46-40-34-30-26-22-18-14-10-6-2)49-43-37-38-44-50-68(57-65(71)61-75-53-47-41-35-31-27-23-19-15-11-7-3)58-66(72)62-76-54-48-42-36-32-28-24-20-16-12-8-4/h63-66,69-72H,5-62H2,1-4H3
InChIKeyWVDBAXDVAZOJFO-UHFFFAOYSA-N
XLogP16.34
TPSA124.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds67
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.82
LogP ≤ 516.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-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-(dimethylamino)-3-octadecoxypropan-2-ol;hydrobromide
CID 87356589
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
(2S)-1-octoxybutan-2-ol
CID 88988399
1-icosoxybutan-2-ol
CID 58176389
1-[2-hydroxyethyl(methyl)amino]-3-tetradecoxypropan-2-ol
CID 19694651
1-[bis(3-methylbutyl)amino]-3-butoxypropan-2-ol
CID 107870717
1-[bis(2-methoxyethyl)amino]-3-butoxypropan-2-ol
CID 107263774
1-fluoro-3-tridecoxypropan-2-ol
CID 139708468
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
(2S)-3-[[(2S)-2,3-dihydroxypropyl]-dodecylamino]propane-1,2-diol
CID 91864838
1-fluoro-3-nonoxypropan-2-ol
CID 139708466
1-octadecoxyicosan-2-ol
CID 88758338

Frequently Asked Questions

What is the IUPAC name of 1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-2-ol?
The IUPAC name of 1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-2-ol (CID 170444415) is 1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-2-ol.
What is the SMILES notation for 1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-2-ol?
The canonical SMILES for 1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-2-ol is CCCCCCCCCCCCOCC(O)CN(CCCCCCN(CC(O)COCCCCCCCCCCCC)CC(O)COCCCCCCCCCCCC)CC(O)COCCCCCCCCCCCC.
What is the InChIKey of 1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-2-ol?
The InChIKey is WVDBAXDVAZOJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H136N2O8/c1-5-9-13-17-21-25-29-33-39-45-51-73-59-63(69)55-67(56-64(70)60-74-52-46-40-34-30-26-22-18-14-10-6-2)49-43-37-38-44-50-68(57-65(71)61-75-53-47-41-35-31-27-23-19-15-11-7-3)58-66(72)62-76-54-48-42-36-32-28-24-20-16-12-8-4/h63-66,69-72H,5-62H2,1-4H3.
What are the key properties of 1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-2-ol?
1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-2-ol has a molecular weight of 1085.82 g/mol, XLogP of 16.34, 67 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-2-ol is sourced from PubChem (CID 170444415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).