nonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate

C45H89NO6 — CID 146464257

IUPACnonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCC(OCCCCCCCC)OCCCCCCCC)CCCOC(C)=O
InChIInChI=1S/C45H89NO6/c1-5-8-11-14-17-25-30-39-50-44(48)34-26-19-18-21-28-36-46(38-33-42-49-43(4)47)37-29-22-20-27-35-45(51-40-31-23-15-12-9-6-2)52-41-32-24-16-13-10-7-3/h45H,5-42H2,1-4H3
InChIKeyTWMVXAGSHYYXSJ-UHFFFAOYSA-N
MW740.21 g/mol
LogP12.91
Rot. Bonds43

About nonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate

nonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate (PubChem CID 146464257) has the molecular formula C45H89NO6 and a molecular weight of 740.21 g/mol. Its IUPAC name is nonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate
PubChem CID146464257
Molecular FormulaC45H89NO6
Molecular Weight740.21 g/mol
Exact Mass739.67
IUPAC Namenonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCC(OCCCCCCCC)OCCCCCCCC)CCCOC(C)=O
InChIInChI=1S/C45H89NO6/c1-5-8-11-14-17-25-30-39-50-44(48)34-26-19-18-21-28-36-46(38-33-42-49-43(4)47)37-29-22-20-27-35-45(51-40-31-23-15-12-9-6-2)52-41-32-24-16-13-10-7-3/h45H,5-42H2,1-4H3
InChIKeyTWMVXAGSHYYXSJ-UHFFFAOYSA-N
XLogP12.91
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds43
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.21
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

nonyl 8-[2-acetyloxyethyl(7,7-dioctoxyheptyl)amino]octanoate;nonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate
CID 163941873
10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
CID 146464156
undecyl 6-[8,8-diheptoxyoctyl(methyl)amino]hexanoate
CID 177101335
octyl 6,6-dioctoxyhexanoate
CID 118168748
nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate
CID 164552688
nonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate
CID 156561381
nonyl 8-[2-acetyloxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate
CID 171765069
butyl 7,7-dibutoxyheptanoate
CID 545414
molecular hydrogen;nonyl 8-[7,7-dioctoxyheptyl-[3-(methoxycarbonylamino)propyl]amino]octanoate
CID 178021790
7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate
CID 167523726
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
4-[2-aminoethyl-[4-(4,4-dioctoxybutoxymethoxy)butyl]amino]butyl 4,4-dioctoxybutanoate
CID 177227185

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate?
The IUPAC name of nonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate (CID 146464257) is nonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate?
The canonical SMILES for nonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCC(OCCCCCCCC)OCCCCCCCC)CCCOC(C)=O.
What is the InChIKey of nonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate?
The InChIKey is TWMVXAGSHYYXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H89NO6/c1-5-8-11-14-17-25-30-39-50-44(48)34-26-19-18-21-28-36-46(38-33-42-49-43(4)47)37-29-22-20-27-35-45(51-40-31-23-15-12-9-6-2)52-41-32-24-16-13-10-7-3/h45H,5-42H2,1-4H3.
What are the key properties of nonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate?
nonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate has a molecular weight of 740.21 g/mol, XLogP of 12.91, 43 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[3-acetyloxypropyl(7,7-dioctoxyheptyl)amino]octanoate is sourced from PubChem (CID 146464257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).