3-amino-3-heptadecylpentane-1,5-diol;2-[butyl(2-hydroxyethoxy)amino]oxyethanol

C30H66N2O6 — CID 174172810

IUPAC3-amino-3-heptadecylpentane-1,5-diol;2-[butyl(2-hydroxyethoxy)amino]oxyethanol
SMILESCCCCCCCCCCCCCCCCCC(N)(CCO)CCO.CCCCN(OCCO)OCCO
InChIInChI=1S/C22H47NO2.C8H19NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23,18-20-24)19-21-25;1-2-3-4-9(12-7-5-10)13-8-6-11/h24-25H,2-21,23H2,1H3;10-11H,2-8H2,1H3
InChIKeyWMZRVOXKUOCQTL-UHFFFAOYSA-N
MW550.87 g/mol
LogP5.65
Rot. Bonds29

About 3-amino-3-heptadecylpentane-1,5-diol;2-[butyl(2-hydroxyethoxy)amino]oxyethanol

3-amino-3-heptadecylpentane-1,5-diol;2-[butyl(2-hydroxyethoxy)amino]oxyethanol (PubChem CID 174172810) has the molecular formula C30H66N2O6 and a molecular weight of 550.87 g/mol. Its IUPAC name is 3-amino-3-heptadecylpentane-1,5-diol;2-[butyl(2-hydroxyethoxy)amino]oxyethanol.

Molecular Properties

Compound Name3-amino-3-heptadecylpentane-1,5-diol;2-[butyl(2-hydroxyethoxy)amino]oxyethanol
PubChem CID174172810
Molecular FormulaC30H66N2O6
Molecular Weight550.87 g/mol
Exact Mass550.49
IUPAC Name3-amino-3-heptadecylpentane-1,5-diol;2-[butyl(2-hydroxyethoxy)amino]oxyethanol
SMILESCCCCCCCCCCCCCCCCCC(N)(CCO)CCO.CCCCN(OCCO)OCCO
InChIInChI=1S/C22H47NO2.C8H19NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23,18-20-24)19-21-25;1-2-3-4-9(12-7-5-10)13-8-6-11/h24-25H,2-21,23H2,1H3;10-11H,2-8H2,1H3
InChIKeyWMZRVOXKUOCQTL-UHFFFAOYSA-N
XLogP5.65
TPSA128.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.87
LogP ≤ 55.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-hydroxyethoxy(nonadecyl)amino]oxyethanol
CID 87327457
3-amino-3-hexadecylpentane-1,5-diol;hydrochloride
CID 173408839
3-amino-3-octadecylpentane-1,5-diol;hydrochloride
CID 173050553
2-[butyl(2-hydroxyethoxy)amino]oxyethanol;decanoic acid
CID 173031616
tris(2-[butyl(2-hydroxyethoxy)amino]oxyethanol);undecanedioic acid;undecanoic acid
CID 173155044
2-[3-amino-3-[2-(2-hydroxyethoxy)ethyl]icosoxy]ethanol
CID 57295459
2-[heptadecyl(2-hydroxyethoxy)amino]oxyethanol;octadecanoic acid
CID 174704040
2-[2-hydroxyethoxy(pentadecyl)amino]oxyethanol;octadecanoic acid
CID 90146048
3-amino-3-[(Z)-docos-13-enyl]pentane-1,5-diol
CID 88667452
N,N-didecoxybutan-1-amine
CID 57054979
2-(7-aminotridecan-7-yloxy)ethanol
CID 173251494
11-decylhenicosan-11-amine
CID 19847882

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-heptadecylpentane-1,5-diol;2-[butyl(2-hydroxyethoxy)amino]oxyethanol?
The IUPAC name of 3-amino-3-heptadecylpentane-1,5-diol;2-[butyl(2-hydroxyethoxy)amino]oxyethanol (CID 174172810) is 3-amino-3-heptadecylpentane-1,5-diol;2-[butyl(2-hydroxyethoxy)amino]oxyethanol.
What is the SMILES notation for 3-amino-3-heptadecylpentane-1,5-diol;2-[butyl(2-hydroxyethoxy)amino]oxyethanol?
The canonical SMILES for 3-amino-3-heptadecylpentane-1,5-diol;2-[butyl(2-hydroxyethoxy)amino]oxyethanol is CCCCCCCCCCCCCCCCCC(N)(CCO)CCO.CCCCN(OCCO)OCCO.
What is the InChIKey of 3-amino-3-heptadecylpentane-1,5-diol;2-[butyl(2-hydroxyethoxy)amino]oxyethanol?
The InChIKey is WMZRVOXKUOCQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47NO2.C8H19NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23,18-20-24)19-21-25;1-2-3-4-9(12-7-5-10)13-8-6-11/h24-25H,2-21,23H2,1H3;10-11H,2-8H2,1H3.
What are the key properties of 3-amino-3-heptadecylpentane-1,5-diol;2-[butyl(2-hydroxyethoxy)amino]oxyethanol?
3-amino-3-heptadecylpentane-1,5-diol;2-[butyl(2-hydroxyethoxy)amino]oxyethanol has a molecular weight of 550.87 g/mol, XLogP of 5.65, 29 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-heptadecylpentane-1,5-diol;2-[butyl(2-hydroxyethoxy)amino]oxyethanol is sourced from PubChem (CID 174172810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).