2-[[16-(2-hydroxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-methylhexadecan-1-ol

C32H66N2O6 — CID 122416773

IUPAC2-[[16-(2-hydroxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-methylhexadecan-1-ol
SMILESCCCCCCCCCCCCCCC(C)(CO)CN1CCOCCOCCN(CCO)CCOCCOCC1
InChIInChI=1S/C32H66N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-32(2,31-36)30-34-19-24-39-28-26-37-22-17-33(16-21-35)18-23-38-27-29-40-25-20-34/h35-36H,3-31H2,1-2H3
InChIKeyQHEVZLWKZSCBGI-UHFFFAOYSA-N
MW574.89 g/mol
LogP4.75
Rot. Bonds18

About 2-[[16-(2-hydroxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-methylhexadecan-1-ol

2-[[16-(2-hydroxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-methylhexadecan-1-ol (PubChem CID 122416773) has the molecular formula C32H66N2O6 and a molecular weight of 574.89 g/mol. Its IUPAC name is 2-[[16-(2-hydroxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-methylhexadecan-1-ol.

Molecular Properties

Compound Name2-[[16-(2-hydroxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-methylhexadecan-1-ol
PubChem CID122416773
Molecular FormulaC32H66N2O6
Molecular Weight574.89 g/mol
Exact Mass574.49
IUPAC Name2-[[16-(2-hydroxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-methylhexadecan-1-ol
SMILESCCCCCCCCCCCCCCC(C)(CO)CN1CCOCCOCCN(CCO)CCOCCOCC1
InChIInChI=1S/C32H66N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-32(2,31-36)30-34-19-24-39-28-26-37-22-17-33(16-21-35)18-23-38-27-29-40-25-20-34/h35-36H,3-31H2,1-2H3
InChIKeyQHEVZLWKZSCBGI-UHFFFAOYSA-N
XLogP4.75
TPSA83.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.89
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[16-(2-hydroxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-methylhexadecan-1-ol with MolForge

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Related Compounds

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CID 134441561
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CID 14611743
4-hexylmorpholine
CID 3614751
2-methyl-2-[(4-propylpiperazin-1-yl)methyl]pentan-1-ol
CID 62270175
1-(2-butyl-2-methyloctyl)-4-methylpiperazine
CID 166898824
2-methyl-2-octyltridecan-1-ol
CID 138517447
2-dodecyl-2-methylhexadecan-1-ol
CID 138503707
2-methyl-2-pentylnonan-1-ol
CID 138503898
4-(4-ethyl-4-methylhexyl)morpholine
CID 134251117
1-(2-ethyl-2-methylnonyl)-4-methylpiperazine
CID 155044538
2-morpholin-4-yloctane-1,2-diol
CID 70461698
4-[2-(4-methylnonan-4-yloxy)ethyl]morpholine
CID 126510289

Frequently Asked Questions

What is the IUPAC name of 2-[[16-(2-hydroxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-methylhexadecan-1-ol?
The IUPAC name of 2-[[16-(2-hydroxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-methylhexadecan-1-ol (CID 122416773) is 2-[[16-(2-hydroxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-methylhexadecan-1-ol.
What is the SMILES notation for 2-[[16-(2-hydroxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-methylhexadecan-1-ol?
The canonical SMILES for 2-[[16-(2-hydroxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-methylhexadecan-1-ol is CCCCCCCCCCCCCCC(C)(CO)CN1CCOCCOCCN(CCO)CCOCCOCC1.
What is the InChIKey of 2-[[16-(2-hydroxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-methylhexadecan-1-ol?
The InChIKey is QHEVZLWKZSCBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H66N2O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-32(2,31-36)30-34-19-24-39-28-26-37-22-17-33(16-21-35)18-23-38-27-29-40-25-20-34/h35-36H,3-31H2,1-2H3.
What are the key properties of 2-[[16-(2-hydroxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-methylhexadecan-1-ol?
2-[[16-(2-hydroxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-methylhexadecan-1-ol has a molecular weight of 574.89 g/mol, XLogP of 4.75, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[16-(2-hydroxyethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-methylhexadecan-1-ol is sourced from PubChem (CID 122416773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).