molecular hydrogen;nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(3-methoxypropanoylamino)propyl]amino]octanoate

C50H102N2O6 — CID 155599590

IUPACmolecular hydrogen;nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(3-methoxypropanoylamino)propyl]amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCCOCOC(CCCCCCCC)CCCCCCCC)CCCNC(=O)CCOC.[H][H]
InChIInChI=1S/C50H100N2O6.H2/c1-5-8-11-14-18-27-34-45-57-50(54)38-30-23-20-25-32-42-52(43-35-40-51-49(53)39-46-55-4)41-31-24-17-19-26-33-44-56-47-58-48(36-28-21-15-12-9-6-2)37-29-22-16-13-10-7-3;/h48H,5-47H2,1-4H3,(H,51,53);1H
InChIKeyJHMUWDNIHKNIIN-UHFFFAOYSA-N
MW827.37 g/mol
LogP13.91
Rot. Bonds49

About molecular hydrogen;nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(3-methoxypropanoylamino)propyl]amino]octanoate

molecular hydrogen;nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(3-methoxypropanoylamino)propyl]amino]octanoate (PubChem CID 155599590) has the molecular formula C50H102N2O6 and a molecular weight of 827.37 g/mol. Its IUPAC name is molecular hydrogen;nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(3-methoxypropanoylamino)propyl]amino]octanoate.

Molecular Properties

Compound Namemolecular hydrogen;nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(3-methoxypropanoylamino)propyl]amino]octanoate
PubChem CID155599590
Molecular FormulaC50H102N2O6
Molecular Weight827.37 g/mol
Exact Mass826.77
IUPAC Namemolecular hydrogen;nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(3-methoxypropanoylamino)propyl]amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCCOCOC(CCCCCCCC)CCCCCCCC)CCCNC(=O)CCOC.[H][H]
InChIInChI=1S/C50H100N2O6.H2/c1-5-8-11-14-18-27-34-45-57-50(54)38-30-23-20-25-32-42-52(43-35-40-51-49(53)39-46-55-4)41-31-24-17-19-26-33-44-56-47-58-48(36-28-21-15-12-9-6-2)37-29-22-16-13-10-7-3;/h48H,5-47H2,1-4H3,(H,51,53);1H
InChIKeyJHMUWDNIHKNIIN-UHFFFAOYSA-N
XLogP13.91
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds49
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.37
LogP ≤ 513.91
H-Bond Donors ≤ 51
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-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(propanoylamino)propyl]amino]octanoate
CID 155782396
molecular hydrogen;nonyl 8-[7,7-dioctoxyheptyl-[3-(methoxycarbonylamino)propyl]amino]octanoate
CID 178021790
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
nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[3-(methylcarbamoylamino)propyl]amino]octanoate
CID 139376650
8-(heptadecan-9-yloxymethoxy)octyl-dimethyl-(8-nonoxy-8-oxooctyl)azanium
CID 170756727
8-[2-[[4-[2-[bis[8-oxo-8-(4-pentylnonoxy)octyl]amino]ethylamino]-4-oxobutanoyl]amino]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoic acid
CID 174286558
nonyl 8-[3-(dimethylcarbamothioylamino)propyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
CID 175629643
7-[3-(dimethylcarbamothioylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]heptyl decanoate
CID 139581689
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
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(3-methoxypropanoylamino)propyl]amino]octanoate?
The IUPAC name of molecular hydrogen;nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(3-methoxypropanoylamino)propyl]amino]octanoate (CID 155599590) is molecular hydrogen;nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(3-methoxypropanoylamino)propyl]amino]octanoate.
What is the SMILES notation for molecular hydrogen;nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(3-methoxypropanoylamino)propyl]amino]octanoate?
The canonical SMILES for molecular hydrogen;nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(3-methoxypropanoylamino)propyl]amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCCOCOC(CCCCCCCC)CCCCCCCC)CCCNC(=O)CCOC.[H][H].
What is the InChIKey of molecular hydrogen;nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(3-methoxypropanoylamino)propyl]amino]octanoate?
The InChIKey is JHMUWDNIHKNIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H100N2O6.H2/c1-5-8-11-14-18-27-34-45-57-50(54)38-30-23-20-25-32-42-52(43-35-40-51-49(53)39-46-55-4)41-31-24-17-19-26-33-44-56-47-58-48(36-28-21-15-12-9-6-2)37-29-22-16-13-10-7-3;/h48H,5-47H2,1-4H3,(H,51,53);1H.
What are the key properties of molecular hydrogen;nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(3-methoxypropanoylamino)propyl]amino]octanoate?
molecular hydrogen;nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(3-methoxypropanoylamino)propyl]amino]octanoate has a molecular weight of 827.37 g/mol, XLogP of 13.91, 49 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;nonyl 8-[8-(heptadecan-9-yloxymethoxy)octyl-[3-(3-methoxypropanoylamino)propyl]amino]octanoate is sourced from PubChem (CID 155599590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).