2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)octadecan-1-ol

C30H62N2O4 — CID 122416753

IUPAC2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)octadecan-1-ol
SMILESCCCCCCCCCCCCCCCCC(C)(CO)CN1CCOCCNCCOCCOCC1
InChIInChI=1S/C30H62N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(2,29-33)28-32-20-24-34-22-18-31-19-23-35-26-27-36-25-21-32/h31,33H,3-29H2,1-2H3
InChIKeyPEHAYAKCEFQJAD-UHFFFAOYSA-N
MW514.84 g/mol
LogP5.81
Rot. Bonds18

About 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)octadecan-1-ol

2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)octadecan-1-ol (PubChem CID 122416753) has the molecular formula C30H62N2O4 and a molecular weight of 514.84 g/mol. Its IUPAC name is 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)octadecan-1-ol.

Molecular Properties

Compound Name2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)octadecan-1-ol
PubChem CID122416753
Molecular FormulaC30H62N2O4
Molecular Weight514.84 g/mol
Exact Mass514.47
IUPAC Name2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)octadecan-1-ol
SMILESCCCCCCCCCCCCCCCCC(C)(CO)CN1CCOCCNCCOCCOCC1
InChIInChI=1S/C30H62N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(2,29-33)28-32-20-24-34-22-18-31-19-23-35-26-27-36-25-21-32/h31,33H,3-29H2,1-2H3
InChIKeyPEHAYAKCEFQJAD-UHFFFAOYSA-N
XLogP5.81
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.84
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,9-Bis[2-(2-hydroxyethoxy)ethylamino]-5-[3-hydroxy-3-[2-(2-hydroxyethoxy)ethylamino]propyl]-4,5,6-tripropylnonane-1,9-diol
CID 23558081
2-[2-[2-[2-[8-Methyl-1-[2-(6-methylheptylamino)ethoxy]nonan-2-yl]oxyethoxy]ethoxy]ethoxy]ethanol
CID 57325113
1-[2-[2-[2-(2-Hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol
CID 58527520
1-[2-Hydroxytetradecyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]-3-methylpentadecan-2-ol
CID 58527548
1-[(2-Hydroxy-3-methyltridecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]tetradecan-2-ol
CID 58527562
1-[2-[2-[2-(2-Hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol
CID 58527569
1-[2-[2-(2-Aminoethoxy)ethoxy]ethylamino]-3-methylpentadecan-2-ol
CID 58527636
1-[(2-Hydroxy-3-methylpentadecyl)-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]hexadecan-2-ol
CID 58527645
C13-112-tri-tail
CID 60146157
1-(10,10-Dimethyloctadecoxy)-3-[2-(2-hydroxyethoxy)ethylamino]propan-2-ol
CID 87627330
1-[2-Hydroxybutyl-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl]amino]-3-methyltridecan-2-ol
CID 89065782
1-[2-[2-(2-Aminoethoxy)ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]-3-methylpentadecan-2-ol
CID 89065785

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)octadecan-1-ol?
The IUPAC name of 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)octadecan-1-ol (CID 122416753) is 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)octadecan-1-ol.
What is the SMILES notation for 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)octadecan-1-ol?
The canonical SMILES for 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)octadecan-1-ol is CCCCCCCCCCCCCCCCC(C)(CO)CN1CCOCCNCCOCCOCC1.
What is the InChIKey of 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)octadecan-1-ol?
The InChIKey is PEHAYAKCEFQJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(2,29-33)28-32-20-24-34-22-18-31-19-23-35-26-27-36-25-21-32/h31,33H,3-29H2,1-2H3.
What are the key properties of 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)octadecan-1-ol?
2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)octadecan-1-ol has a molecular weight of 514.84 g/mol, XLogP of 5.81, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(1,4,10-trioxa-7,13-diazacyclopentadec-7-ylmethyl)octadecan-1-ol is sourced from PubChem (CID 122416753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).