nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[5-methylimino-5-(sulfamoylamino)pentyl]amino]octanoate

C48H98N4O6S — CID 167036830

IUPACnonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[5-methylimino-5-(sulfamoylamino)pentyl]amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(O)OC(CCCCCCCC)CCCCCCCC)CCCC/C(=N\C)NS(N)(=O)=O
InChIInChI=1S/C48H98N4O6S/c1-5-8-11-14-17-26-35-44-57-47(53)39-29-22-18-24-32-41-52(43-34-31-38-46(50-4)51-59(49,55)56)42-33-25-19-23-30-40-48(54)58-45(36-27-20-15-12-9-6-2)37-28-21-16-13-10-7-3/h45,48,54H,5-44H2,1-4H3,(H,50,51)(H2,49,55,56)
InChIKeyZYOCBKABNGNPRJ-UHFFFAOYSA-N
MW859.40 g/mol
LogP12.46
Rot. Bonds46

About nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[5-methylimino-5-(sulfamoylamino)pentyl]amino]octanoate

nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[5-methylimino-5-(sulfamoylamino)pentyl]amino]octanoate (PubChem CID 167036830) has the molecular formula C48H98N4O6S and a molecular weight of 859.40 g/mol. Its IUPAC name is nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[5-methylimino-5-(sulfamoylamino)pentyl]amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[5-methylimino-5-(sulfamoylamino)pentyl]amino]octanoate
PubChem CID167036830
Molecular FormulaC48H98N4O6S
Molecular Weight859.40 g/mol
Exact Mass858.72
IUPAC Namenonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[5-methylimino-5-(sulfamoylamino)pentyl]amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(O)OC(CCCCCCCC)CCCCCCCC)CCCC/C(=N\C)NS(N)(=O)=O
InChIInChI=1S/C48H98N4O6S/c1-5-8-11-14-17-26-35-44-57-47(53)39-29-22-18-24-32-41-52(43-34-31-38-46(50-4)51-59(49,55)56)42-33-25-19-23-30-40-48(54)58-45(36-27-20-15-12-9-6-2)37-28-21-16-13-10-7-3/h45,48,54H,5-44H2,1-4H3,(H,50,51)(H2,49,55,56)
InChIKeyZYOCBKABNGNPRJ-UHFFFAOYSA-N
XLogP12.46
TPSA143.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds46
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.40
LogP ≤ 512.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[5-methylimino-5-(sulfamoylamino)pentyl]amino]octanoate with MolForge

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Related Compounds

nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(3-hydroxypropyl)amino]octanoate
CID 134560984
nonyl 4-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-(2-hydroxyethyl)amino]butanoate
CID 138492393
nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[3-(methylcarbamoylamino)propyl]amino]octanoate
CID 139376650
nonyl 8-[(4-fluoro-4-methylpentyl)-(8-heptadecan-9-yloxy-8-hydroxyoctyl)amino]octanoate
CID 142497734
nonyl 8-[5-[di(nonyl)amino]pentyl-(8-hydroxy-8-nonoxyoctyl)amino]octanoate
CID 156561381
heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate
CID 155720091
nonyl 8-[3-(ethylsulfonylamino)propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 126697625
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
undecyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 163297075
heptadecan-9-yl 8-[2-hydroxyethyl-(7-oxo-7-undecoxyheptyl)amino]octanoate
CID 163297076
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[5-methylimino-5-(sulfamoylamino)pentyl]amino]octanoate?
The IUPAC name of nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[5-methylimino-5-(sulfamoylamino)pentyl]amino]octanoate (CID 167036830) is nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[5-methylimino-5-(sulfamoylamino)pentyl]amino]octanoate.
What is the SMILES notation for nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[5-methylimino-5-(sulfamoylamino)pentyl]amino]octanoate?
The canonical SMILES for nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[5-methylimino-5-(sulfamoylamino)pentyl]amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(O)OC(CCCCCCCC)CCCCCCCC)CCCC/C(=N\C)NS(N)(=O)=O.
What is the InChIKey of nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[5-methylimino-5-(sulfamoylamino)pentyl]amino]octanoate?
The InChIKey is ZYOCBKABNGNPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H98N4O6S/c1-5-8-11-14-17-26-35-44-57-47(53)39-29-22-18-24-32-41-52(43-34-31-38-46(50-4)51-59(49,55)56)42-33-25-19-23-30-40-48(54)58-45(36-27-20-15-12-9-6-2)37-28-21-16-13-10-7-3/h45,48,54H,5-44H2,1-4H3,(H,50,51)(H2,49,55,56).
What are the key properties of nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[5-methylimino-5-(sulfamoylamino)pentyl]amino]octanoate?
nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[5-methylimino-5-(sulfamoylamino)pentyl]amino]octanoate has a molecular weight of 859.40 g/mol, XLogP of 12.46, 46 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[(8-heptadecan-9-yloxy-8-hydroxyoctyl)-[5-methylimino-5-(sulfamoylamino)pentyl]amino]octanoate is sourced from PubChem (CID 167036830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).