3-[3-[3-[bis[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide

C68H137N7O9 — CID 176644700

IUPAC3-[3-[3-[bis[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide
SMILESCCCCCCCCCCCCNC(=O)C(O)CN(CCCN(CCO)CCCN(CC(O)C(=O)NCCCCCCCCCCCC)CC(O)C(=O)NCCCCCCCCCCCC)CC(O)C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C68H137N7O9/c1-5-9-13-17-21-25-29-33-37-41-47-69-65(81)61(77)57-74(58-62(78)66(82)70-48-42-38-34-30-26-22-18-14-10-6-2)53-45-51-73(55-56-76)52-46-54-75(59-63(79)67(83)71-49-43-39-35-31-27-23-19-15-11-7-3)60-64(80)68(84)72-50-44-40-36-32-28-24-20-16-12-8-4/h61-64,76-80H,5-60H2,1-4H3,(H,69,81)(H,70,82)(H,71,83)(H,72,84)
InChIKeySWYYKHIAFZUZAA-UHFFFAOYSA-N
MW1196.88 g/mol
LogP11.26
Rot. Bonds66

About 3-[3-[3-[bis[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide

3-[3-[3-[bis[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide (PubChem CID 176644700) has the molecular formula C68H137N7O9 and a molecular weight of 1196.88 g/mol. Its IUPAC name is 3-[3-[3-[bis[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide.

Molecular Properties

Compound Name3-[3-[3-[bis[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide
PubChem CID176644700
Molecular FormulaC68H137N7O9
Molecular Weight1196.88 g/mol
Exact Mass1196.05
IUPAC Name3-[3-[3-[bis[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide
SMILESCCCCCCCCCCCCNC(=O)C(O)CN(CCCN(CCO)CCCN(CC(O)C(=O)NCCCCCCCCCCCC)CC(O)C(=O)NCCCCCCCCCCCC)CC(O)C(=O)NCCCCCCCCCCCC
InChIInChI=1S/C68H137N7O9/c1-5-9-13-17-21-25-29-33-37-41-47-69-65(81)61(77)57-74(58-62(78)66(82)70-48-42-38-34-30-26-22-18-14-10-6-2)53-45-51-73(55-56-76)52-46-54-75(59-63(79)67(83)71-49-43-39-35-31-27-23-19-15-11-7-3)60-64(80)68(84)72-50-44-40-36-32-28-24-20-16-12-8-4/h61-64,76-80H,5-60H2,1-4H3,(H,69,81)(H,70,82)(H,71,83)(H,72,84)
InChIKeySWYYKHIAFZUZAA-UHFFFAOYSA-N
XLogP11.26
TPSA227.27 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds66
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001196.88
LogP ≤ 511.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[3-[3-[bis[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide with MolForge

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Related Compounds

3-[3-[bis(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide
CID 177295772
3-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]-N-decyl-2-hydroxypropanamide
CID 177295729
3-[3-[3-[bis[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2,3-dihydroxypropyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide
CID 176644819
pentadecan-8-yl 4-[[3-[3-[bis[2-hydroxy-3-oxo-3-[(4-oxo-4-pentadecan-8-yloxybutyl)amino]propyl]amino]propyl-(2-hydroxyethyl)amino]-2-hydroxypropanoyl]amino]butanoate
CID 177295731
3-[3-[4-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]-N-decyl-2-hydroxypropanamide
CID 176741157
N-dodecyl-3-[hexyl(2-hydroxyethyl)amino]propanamide
CID 58105400
2,3-dihydroxy-N-tetradecylpropanamide
CID 172845175
3-[2-hydroxyethyl(5-hydroxypentyl)amino]-N-pentadecylpropanamide
CID 58040540
3-[3-[bis(2-hydroxyethyl)amino]propylamino]-N-hexadecylpropanamide
CID 58040536
2-[butyl(2-hydroxyethyl)amino]-N-pentylpropanamide
CID 62016391
3-[[4-[bis[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]cyclohexyl]-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide
CID 176741173
3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide
CID 58040549

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[bis[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide?
The IUPAC name of 3-[3-[3-[bis[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide (CID 176644700) is 3-[3-[3-[bis[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide.
What is the SMILES notation for 3-[3-[3-[bis[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide?
The canonical SMILES for 3-[3-[3-[bis[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide is CCCCCCCCCCCCNC(=O)C(O)CN(CCCN(CCO)CCCN(CC(O)C(=O)NCCCCCCCCCCCC)CC(O)C(=O)NCCCCCCCCCCCC)CC(O)C(=O)NCCCCCCCCCCCC.
What is the InChIKey of 3-[3-[3-[bis[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide?
The InChIKey is SWYYKHIAFZUZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H137N7O9/c1-5-9-13-17-21-25-29-33-37-41-47-69-65(81)61(77)57-74(58-62(78)66(82)70-48-42-38-34-30-26-22-18-14-10-6-2)53-45-51-73(55-56-76)52-46-54-75(59-63(79)67(83)71-49-43-39-35-31-27-23-19-15-11-7-3)60-64(80)68(84)72-50-44-40-36-32-28-24-20-16-12-8-4/h61-64,76-80H,5-60H2,1-4H3,(H,69,81)(H,70,82)(H,71,83)(H,72,84).
What are the key properties of 3-[3-[3-[bis[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide?
3-[3-[3-[bis[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide has a molecular weight of 1196.88 g/mol, XLogP of 11.26, 66 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[bis[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]propyl-[3-(dodecylamino)-2-hydroxy-3-oxopropyl]amino]-N-dodecyl-2-hydroxypropanamide is sourced from PubChem (CID 176644700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).