azane;nonyl 8-[3-[[(Z)-2-amino-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]propyl-[8-(heptadecan-9-yloxymethoxy)octyl]amino]octanoate

C53H110N4O5 — CID 155782461

IUPACazane;nonyl 8-[3-[[(Z)-2-amino-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]propyl-[8-(heptadecan-9-yloxymethoxy)octyl]amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCCOCOC(CCCCCCCC)CCCCCCCC)CCCN/C=C(\N)COC(C)(C)C.N
InChIInChI=1S/C53H107N3O5.H3N/c1-7-10-13-16-20-29-36-46-59-52(57)40-32-25-22-27-34-43-56(44-37-41-55-47-50(54)48-61-53(4,5)6)42-33-26-19-21-28-35-45-58-49-60-51(38-30-23-17-14-11-8-2)39-31-24-18-15-12-9-3;/h47,51,55H,7-46,48-49,54H2,1-6H3;1H3/b50-47-;
InChIKeyOOCKEPYAKQZZHX-JWUCRONHSA-N
MW883.49 g/mol
LogP14.88
Rot. Bonds49

About azane;nonyl 8-[3-[[(Z)-2-amino-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]propyl-[8-(heptadecan-9-yloxymethoxy)octyl]amino]octanoate

azane;nonyl 8-[3-[[(Z)-2-amino-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]propyl-[8-(heptadecan-9-yloxymethoxy)octyl]amino]octanoate (PubChem CID 155782461) has the molecular formula C53H110N4O5 and a molecular weight of 883.49 g/mol. Its IUPAC name is azane;nonyl 8-[3-[[(Z)-2-amino-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]propyl-[8-(heptadecan-9-yloxymethoxy)octyl]amino]octanoate.

Molecular Properties

Compound Nameazane;nonyl 8-[3-[[(Z)-2-amino-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]propyl-[8-(heptadecan-9-yloxymethoxy)octyl]amino]octanoate
PubChem CID155782461
Molecular FormulaC53H110N4O5
Molecular Weight883.49 g/mol
Exact Mass882.85
IUPAC Nameazane;nonyl 8-[3-[[(Z)-2-amino-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]propyl-[8-(heptadecan-9-yloxymethoxy)octyl]amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCCOCOC(CCCCCCCC)CCCCCCCC)CCCN/C=C(\N)COC(C)(C)C.N
InChIInChI=1S/C53H107N3O5.H3N/c1-7-10-13-16-20-29-36-46-59-52(57)40-32-25-22-27-34-43-56(44-37-41-55-47-50(54)48-61-53(4,5)6)42-33-26-19-21-28-35-45-58-49-60-51(38-30-23-17-14-11-8-2)39-31-24-18-15-12-9-3;/h47,51,55H,7-46,48-49,54H2,1-6H3;1H3/b50-47-;
InChIKeyOOCKEPYAKQZZHX-JWUCRONHSA-N
XLogP14.88
TPSA130.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds49
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.49
LogP ≤ 514.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze azane;nonyl 8-[3-[[(Z)-2-amino-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]propyl-[8-(heptadecan-9-yloxymethoxy)octyl]amino]octanoate with MolForge

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Related Compounds

nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(propanoylamino)propyl]amino]octanoate
CID 155782396
molecular hydrogen;nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(3-methoxypropanoylamino)propyl]amino]octanoate
CID 155599590
8-(heptadecan-9-yloxymethoxy)octyl-dimethyl-(8-nonoxy-8-oxooctyl)azanium
CID 170756727
4-[4-decanoyloxybutyl(2-hydroxyethyl)amino]butyl 2-hexyldecanoate
CID 166170755
12-[12-hexanoyloxydodecyl(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate
CID 177064219
7-[2-hydroxyethyl-(8-octoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 146564455
7-[7-decanoyloxyheptyl(2-hydroxyethyl)amino]heptyl 2-octyldecanoate
CID 126697497
heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-3,3-dimethyloctanoate
CID 176602620
undecyl 6-[2-butoxyethyl-[5-(2-heptadecan-9-yloxy-2-oxoethoxy)pentyl]amino]hexanoate
CID 176648341
nonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate
CID 156561381
hexyl 10-[(10-dodecan-6-yloxy-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
CID 167389121
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126697428

Frequently Asked Questions

What is the IUPAC name of azane;nonyl 8-[3-[[(Z)-2-amino-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]propyl-[8-(heptadecan-9-yloxymethoxy)octyl]amino]octanoate?
The IUPAC name of azane;nonyl 8-[3-[[(Z)-2-amino-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]propyl-[8-(heptadecan-9-yloxymethoxy)octyl]amino]octanoate (CID 155782461) is azane;nonyl 8-[3-[[(Z)-2-amino-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]propyl-[8-(heptadecan-9-yloxymethoxy)octyl]amino]octanoate.
What is the SMILES notation for azane;nonyl 8-[3-[[(Z)-2-amino-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]propyl-[8-(heptadecan-9-yloxymethoxy)octyl]amino]octanoate?
The canonical SMILES for azane;nonyl 8-[3-[[(Z)-2-amino-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]propyl-[8-(heptadecan-9-yloxymethoxy)octyl]amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCCOCOC(CCCCCCCC)CCCCCCCC)CCCN/C=C(\N)COC(C)(C)C.N.
What is the InChIKey of azane;nonyl 8-[3-[[(Z)-2-amino-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]propyl-[8-(heptadecan-9-yloxymethoxy)octyl]amino]octanoate?
The InChIKey is OOCKEPYAKQZZHX-JWUCRONHSA-N. The full InChI is InChI=1S/C53H107N3O5.H3N/c1-7-10-13-16-20-29-36-46-59-52(57)40-32-25-22-27-34-43-56(44-37-41-55-47-50(54)48-61-53(4,5)6)42-33-26-19-21-28-35-45-58-49-60-51(38-30-23-17-14-11-8-2)39-31-24-18-15-12-9-3;/h47,51,55H,7-46,48-49,54H2,1-6H3;1H3/b50-47-;.
What are the key properties of azane;nonyl 8-[3-[[(Z)-2-amino-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]propyl-[8-(heptadecan-9-yloxymethoxy)octyl]amino]octanoate?
azane;nonyl 8-[3-[[(Z)-2-amino-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]propyl-[8-(heptadecan-9-yloxymethoxy)octyl]amino]octanoate has a molecular weight of 883.49 g/mol, XLogP of 14.88, 49 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;nonyl 8-[3-[[(Z)-2-amino-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl]amino]propyl-[8-(heptadecan-9-yloxymethoxy)octyl]amino]octanoate is sourced from PubChem (CID 155782461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).