methane;octatetracontyl 10-[3-(methylamino)propylamino]-10-oxodecanoate

C64H132N2O3 — CID 159082584

IUPACmethane;octatetracontyl 10-[3-(methylamino)propylamino]-10-oxodecanoate
SMILESC.C.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)NCCCNC
InChIInChI=1S/C62H124N2O3.2CH4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-48-51-54-60-67-62(66)57-53-50-47-46-49-52-56-61(65)64-59-55-58-63-2;;/h63H,3-60H2,1-2H3,(H,64,65);2*1H4
InChIKeyKBASQEJZHQRWKO-UHFFFAOYSA-N
MW977.77 g/mol
LogP21.61
Rot. Bonds60

About methane;octatetracontyl 10-[3-(methylamino)propylamino]-10-oxodecanoate

methane;octatetracontyl 10-[3-(methylamino)propylamino]-10-oxodecanoate (PubChem CID 159082584) has the molecular formula C64H132N2O3 and a molecular weight of 977.77 g/mol. Its IUPAC name is methane;octatetracontyl 10-[3-(methylamino)propylamino]-10-oxodecanoate.

Molecular Properties

Compound Namemethane;octatetracontyl 10-[3-(methylamino)propylamino]-10-oxodecanoate
PubChem CID159082584
Molecular FormulaC64H132N2O3
Molecular Weight977.77 g/mol
Exact Mass977.02
IUPAC Namemethane;octatetracontyl 10-[3-(methylamino)propylamino]-10-oxodecanoate
SMILESC.C.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)NCCCNC
InChIInChI=1S/C62H124N2O3.2CH4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-48-51-54-60-67-62(66)57-53-50-47-46-49-52-56-61(65)64-59-55-58-63-2;;/h63H,3-60H2,1-2H3,(H,64,65);2*1H4
InChIKeyKBASQEJZHQRWKO-UHFFFAOYSA-N
XLogP21.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds60
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.77
LogP ≤ 521.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(octylamino)-4-oxobutyl] octadecanoate
CID 153438746
[6-oxo-6-(propylamino)hexyl] octanoate
CID 157347257
dodecyl 3-(octanoylamino)propanoate
CID 91714455
ethane;nonyl 8-(methylamino)octanoate;propane
CID 168985464
butyl 6-(methylamino)hexanoate
CID 14437323
butyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate
CID 11258474
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742
dioctyl hexanedioate;methane
CID 175846314
1-O-butyl 7-O-nonyl heptanedioate
CID 91732654
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
butyl 8-[(2-butoxy-2-oxoethyl)amino]-8-oxooctanoate
CID 6426995

Frequently Asked Questions

What is the IUPAC name of methane;octatetracontyl 10-[3-(methylamino)propylamino]-10-oxodecanoate?
The IUPAC name of methane;octatetracontyl 10-[3-(methylamino)propylamino]-10-oxodecanoate (CID 159082584) is methane;octatetracontyl 10-[3-(methylamino)propylamino]-10-oxodecanoate.
What is the SMILES notation for methane;octatetracontyl 10-[3-(methylamino)propylamino]-10-oxodecanoate?
The canonical SMILES for methane;octatetracontyl 10-[3-(methylamino)propylamino]-10-oxodecanoate is C.C.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)NCCCNC.
What is the InChIKey of methane;octatetracontyl 10-[3-(methylamino)propylamino]-10-oxodecanoate?
The InChIKey is KBASQEJZHQRWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H124N2O3.2CH4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-48-51-54-60-67-62(66)57-53-50-47-46-49-52-56-61(65)64-59-55-58-63-2;;/h63H,3-60H2,1-2H3,(H,64,65);2*1H4.
What are the key properties of methane;octatetracontyl 10-[3-(methylamino)propylamino]-10-oxodecanoate?
methane;octatetracontyl 10-[3-(methylamino)propylamino]-10-oxodecanoate has a molecular weight of 977.77 g/mol, XLogP of 21.61, 60 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;octatetracontyl 10-[3-(methylamino)propylamino]-10-oxodecanoate is sourced from PubChem (CID 159082584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).