(3S,6R)-3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-ethyl-10-[2-hydroxydodecyl(2-hydroxypropyl)amino]decane-2,5-dione

C55H110N2O6 — CID 159592556

IUPAC(3S,6R)-3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-ethyl-10-[2-hydroxydodecyl(2-hydroxypropyl)amino]decane-2,5-dione
SMILESCCCCCCCCCCC(O)CN(CCCC[C@@H](CC)C(=O)C[C@H](CCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)C(C)=O)CC(C)O
InChIInChI=1S/C55H110N2O6/c1-7-11-14-17-20-23-26-29-38-52(60)45-56(44-48(5)58)41-34-32-36-50(10-4)55(63)43-51(49(6)59)37-33-35-42-57(46-53(61)39-30-27-24-21-18-15-12-8-2)47-54(62)40-31-28-25-22-19-16-13-9-3/h48,50-54,58,60-62H,7-47H2,1-6H3/t48?,50-,51+,52?,53?,54?/m1/s1
InChIKeyWFVJIVHURWZAGM-WWDRAZNNSA-N
MW895.49 g/mol
LogP13.18
Rot. Bonds50

About (3S,6R)-3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-ethyl-10-[2-hydroxydodecyl(2-hydroxypropyl)amino]decane-2,5-dione

(3S,6R)-3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-ethyl-10-[2-hydroxydodecyl(2-hydroxypropyl)amino]decane-2,5-dione (PubChem CID 159592556) has the molecular formula C55H110N2O6 and a molecular weight of 895.49 g/mol. Its IUPAC name is (3S,6R)-3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-ethyl-10-[2-hydroxydodecyl(2-hydroxypropyl)amino]decane-2,5-dione.

Molecular Properties

Compound Name(3S,6R)-3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-ethyl-10-[2-hydroxydodecyl(2-hydroxypropyl)amino]decane-2,5-dione
PubChem CID159592556
Molecular FormulaC55H110N2O6
Molecular Weight895.49 g/mol
Exact Mass894.84
IUPAC Name(3S,6R)-3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-ethyl-10-[2-hydroxydodecyl(2-hydroxypropyl)amino]decane-2,5-dione
SMILESCCCCCCCCCCC(O)CN(CCCC[C@@H](CC)C(=O)C[C@H](CCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)C(C)=O)CC(C)O
InChIInChI=1S/C55H110N2O6/c1-7-11-14-17-20-23-26-29-38-52(60)45-56(44-48(5)58)41-34-32-36-50(10-4)55(63)43-51(49(6)59)37-33-35-42-57(46-53(61)39-30-27-24-21-18-15-12-8-2)47-54(62)40-31-28-25-22-19-16-13-9-3/h48,50-54,58,60-62H,7-47H2,1-6H3/t48?,50-,51+,52?,53?,54?/m1/s1
InChIKeyWFVJIVHURWZAGM-WWDRAZNNSA-N
XLogP13.18
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds50
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.49
LogP ≤ 513.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
(2S)-1-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]dodecan-2-ol
CID 129387119
1-[2-hydroxyethyl(2-hydroxypropyl)amino]decan-2-ol
CID 155427539
9-S-[4-[bis(2-hydroxydodecyl)amino]butyl] 1-S-[4-[2-hydroxydodecyl(2-hydroxypropyl)amino]butyl] nonanebis(thioate)
CID 163747230
1-[2-hydroxypropyl(pentyl)amino]butan-2-ol
CID 23423726
1-[2-hydroxypropyl(octadecyl)amino]propan-2-ol;hydrochloride
CID 175112776
S-[3-[4-[bis(2-hydroxydodecyl)amino]butanoylsulfanyl]butan-2-yl] 4-[bis(2-hydroxydodecyl)amino]butanethioate
CID 164829099
1-[3-(dimethylamino)propyl-(2-hydroxyoctadecyl)amino]nonadecan-2-ol
CID 86567590
tetrakis[3-[bis(2-hydroxytetradecyl)amino]propyl]azanium
CID 88928952
1-[4-hydroxybutyl(2-hydroxydodecyl)amino]dodecan-2-ol
CID 171428816
2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid
CID 154597375
1-(dibutylamino)undecan-2-ol
CID 101275149

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-ethyl-10-[2-hydroxydodecyl(2-hydroxypropyl)amino]decane-2,5-dione?
The IUPAC name of (3S,6R)-3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-ethyl-10-[2-hydroxydodecyl(2-hydroxypropyl)amino]decane-2,5-dione (CID 159592556) is (3S,6R)-3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-ethyl-10-[2-hydroxydodecyl(2-hydroxypropyl)amino]decane-2,5-dione.
What is the SMILES notation for (3S,6R)-3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-ethyl-10-[2-hydroxydodecyl(2-hydroxypropyl)amino]decane-2,5-dione?
The canonical SMILES for (3S,6R)-3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-ethyl-10-[2-hydroxydodecyl(2-hydroxypropyl)amino]decane-2,5-dione is CCCCCCCCCCC(O)CN(CCCC[C@@H](CC)C(=O)C[C@H](CCCCN(CC(O)CCCCCCCCCC)CC(O)CCCCCCCCCC)C(C)=O)CC(C)O.
What is the InChIKey of (3S,6R)-3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-ethyl-10-[2-hydroxydodecyl(2-hydroxypropyl)amino]decane-2,5-dione?
The InChIKey is WFVJIVHURWZAGM-WWDRAZNNSA-N. The full InChI is InChI=1S/C55H110N2O6/c1-7-11-14-17-20-23-26-29-38-52(60)45-56(44-48(5)58)41-34-32-36-50(10-4)55(63)43-51(49(6)59)37-33-35-42-57(46-53(61)39-30-27-24-21-18-15-12-8-2)47-54(62)40-31-28-25-22-19-16-13-9-3/h48,50-54,58,60-62H,7-47H2,1-6H3/t48?,50-,51+,52?,53?,54?/m1/s1.
What are the key properties of (3S,6R)-3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-ethyl-10-[2-hydroxydodecyl(2-hydroxypropyl)amino]decane-2,5-dione?
(3S,6R)-3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-ethyl-10-[2-hydroxydodecyl(2-hydroxypropyl)amino]decane-2,5-dione has a molecular weight of 895.49 g/mol, XLogP of 13.18, 50 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-[4-[bis(2-hydroxydodecyl)amino]butyl]-6-ethyl-10-[2-hydroxydodecyl(2-hydroxypropyl)amino]decane-2,5-dione is sourced from PubChem (CID 159592556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).