1-[bis[6-(2-heptylundecoxy)hexyl]amino]-3-morpholin-4-ylpropan-2-ol

C55H112N2O4 — CID 170028992

IUPAC1-[bis[6-(2-heptylundecoxy)hexyl]amino]-3-morpholin-4-ylpropan-2-ol
SMILESCCCCCCCCCC(CCCCCCC)COCCCCCCN(CCCCCCOCC(CCCCCCC)CCCCCCCCC)CC(O)CN1CCOCC1
InChIInChI=1S/C55H112N2O4/c1-5-9-13-17-19-23-31-39-53(37-29-21-15-11-7-3)51-60-45-35-27-25-33-41-56(49-55(58)50-57-43-47-59-48-44-57)42-34-26-28-36-46-61-52-54(38-30-22-16-12-8-4)40-32-24-20-18-14-10-6-2/h53-55,58H,5-52H2,1-4H3
InChIKeySACOHJYRGJGYFC-UHFFFAOYSA-N
MW865.51 g/mol
LogP15.37
Rot. Bonds50

About 1-[bis[6-(2-heptylundecoxy)hexyl]amino]-3-morpholin-4-ylpropan-2-ol

1-[bis[6-(2-heptylundecoxy)hexyl]amino]-3-morpholin-4-ylpropan-2-ol (PubChem CID 170028992) has the molecular formula C55H112N2O4 and a molecular weight of 865.51 g/mol. Its IUPAC name is 1-[bis[6-(2-heptylundecoxy)hexyl]amino]-3-morpholin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-[bis[6-(2-heptylundecoxy)hexyl]amino]-3-morpholin-4-ylpropan-2-ol
PubChem CID170028992
Molecular FormulaC55H112N2O4
Molecular Weight865.51 g/mol
Exact Mass864.86
IUPAC Name1-[bis[6-(2-heptylundecoxy)hexyl]amino]-3-morpholin-4-ylpropan-2-ol
SMILESCCCCCCCCCC(CCCCCCC)COCCCCCCN(CCCCCCOCC(CCCCCCC)CCCCCCCCC)CC(O)CN1CCOCC1
InChIInChI=1S/C55H112N2O4/c1-5-9-13-17-19-23-31-39-53(37-29-21-15-11-7-3)51-60-45-35-27-25-33-41-56(49-55(58)50-57-43-47-59-48-44-57)42-34-26-28-36-46-61-52-54(38-30-22-16-12-8-4)40-32-24-20-18-14-10-6-2/h53-55,58H,5-52H2,1-4H3
InChIKeySACOHJYRGJGYFC-UHFFFAOYSA-N
XLogP15.37
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.51
LogP ≤ 515.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[bis[6-(2-heptylundecoxy)hexyl]amino]-3-morpholin-4-ylpropan-2-ol with MolForge

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Related Compounds

(2R)-1-morpholin-4-ylnonan-2-ol
CID 15188058
1-[methyl(pentyl)amino]-3-morpholin-4-ylpropan-2-ol
CID 111916407
1-morpholin-4-ylheptan-2-ol
CID 15312312
1-[6-[bis(3-dodecoxy-2-hydroxypropyl)amino]hexyl-(3-dodecoxy-2-hydroxypropyl)amino]-3-dodecoxypropan-2-ol
CID 170444415
2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate
CID 168857954
7-(nonoxymethyl)pentadecane
CID 86224814
6-(heptoxymethyl)tridecane
CID 87840359
9-(tetradecoxymethyl)nonadecane
CID 142746550
2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate
CID 168858065
5-(2-heptylnonoxy)-N,N-dimethylpentan-1-amine
CID 170054282
2-[4,7-bis(carboxymethyl)-10-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 10887610
1-octoxy-3-piperidin-1-ylpropan-2-ol
CID 566865

Frequently Asked Questions

What is the IUPAC name of 1-[bis[6-(2-heptylundecoxy)hexyl]amino]-3-morpholin-4-ylpropan-2-ol?
The IUPAC name of 1-[bis[6-(2-heptylundecoxy)hexyl]amino]-3-morpholin-4-ylpropan-2-ol (CID 170028992) is 1-[bis[6-(2-heptylundecoxy)hexyl]amino]-3-morpholin-4-ylpropan-2-ol.
What is the SMILES notation for 1-[bis[6-(2-heptylundecoxy)hexyl]amino]-3-morpholin-4-ylpropan-2-ol?
The canonical SMILES for 1-[bis[6-(2-heptylundecoxy)hexyl]amino]-3-morpholin-4-ylpropan-2-ol is CCCCCCCCCC(CCCCCCC)COCCCCCCN(CCCCCCOCC(CCCCCCC)CCCCCCCCC)CC(O)CN1CCOCC1.
What is the InChIKey of 1-[bis[6-(2-heptylundecoxy)hexyl]amino]-3-morpholin-4-ylpropan-2-ol?
The InChIKey is SACOHJYRGJGYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H112N2O4/c1-5-9-13-17-19-23-31-39-53(37-29-21-15-11-7-3)51-60-45-35-27-25-33-41-56(49-55(58)50-57-43-47-59-48-44-57)42-34-26-28-36-46-61-52-54(38-30-22-16-12-8-4)40-32-24-20-18-14-10-6-2/h53-55,58H,5-52H2,1-4H3.
What are the key properties of 1-[bis[6-(2-heptylundecoxy)hexyl]amino]-3-morpholin-4-ylpropan-2-ol?
1-[bis[6-(2-heptylundecoxy)hexyl]amino]-3-morpholin-4-ylpropan-2-ol has a molecular weight of 865.51 g/mol, XLogP of 15.37, 50 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[6-(2-heptylundecoxy)hexyl]amino]-3-morpholin-4-ylpropan-2-ol is sourced from PubChem (CID 170028992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).