nonyl 8-[3-[[(aminosulfanylamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

C48H97N5O4S — CID 146475490

IUPACnonyl 8-[3-[[(aminosulfanylamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCC/N=C(/NSN)N(C)C
InChIInChI=1S/C48H97N5O4S/c1-6-9-12-15-18-27-34-44-56-46(54)38-30-23-19-25-32-41-53(43-35-40-50-48(51-58-49)52(4)5)42-33-26-20-24-31-39-47(55)57-45(36-28-21-16-13-10-7-2)37-29-22-17-14-11-8-3/h45H,6-44,49H2,1-5H3,(H,50,51)
InChIKeyPACFXDJFSZMAOJ-UHFFFAOYSA-N
MW840.40 g/mol
LogP13.10
Rot. Bonds44

About nonyl 8-[3-[[(aminosulfanylamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate

nonyl 8-[3-[[(aminosulfanylamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (PubChem CID 146475490) has the molecular formula C48H97N5O4S and a molecular weight of 840.40 g/mol. Its IUPAC name is nonyl 8-[3-[[(aminosulfanylamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.

Molecular Properties

Compound Namenonyl 8-[3-[[(aminosulfanylamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
PubChem CID146475490
Molecular FormulaC48H97N5O4S
Molecular Weight840.40 g/mol
Exact Mass839.73
IUPAC Namenonyl 8-[3-[[(aminosulfanylamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
SMILESCCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCC/N=C(/NSN)N(C)C
InChIInChI=1S/C48H97N5O4S/c1-6-9-12-15-18-27-34-44-56-46(54)38-30-23-19-25-32-41-53(43-35-40-50-48(51-58-49)52(4)5)42-33-26-20-24-31-39-47(55)57-45(36-28-21-16-13-10-7-2)37-29-22-17-14-11-8-3/h45H,6-44,49H2,1-5H3,(H,50,51)
InChIKeyPACFXDJFSZMAOJ-UHFFFAOYSA-N
XLogP13.10
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.40
LogP ≤ 513.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze nonyl 8-[3-[[(aminosulfanylamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate with MolForge

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Related Compounds

heptadecan-9-yl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 139376743
ethane;nonyl 8-[3-[[(cyanoamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 177064195
heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278281
nonyl 8-[3-[[amino-(cyanoamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 139376744
benzhydrylsulfonylcarbamic acid;nonyl 8-[3-[[dimethylamino(methanesulfonamido)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 175892778
heptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[4-(dimethylamino)-4-oxobutyl]amino]octanoate
CID 167418884
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
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
nonyl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(3-hydroxypropyl)amino]hexanoate
CID 163297070
pentyl 10-[3-aminopropyl-(5-nonadecan-10-yloxy-5-oxopentyl)amino]decanoate
CID 171836854

Frequently Asked Questions

What is the IUPAC name of nonyl 8-[3-[[(aminosulfanylamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The IUPAC name of nonyl 8-[3-[[(aminosulfanylamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate (CID 146475490) is nonyl 8-[3-[[(aminosulfanylamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate.
What is the SMILES notation for nonyl 8-[3-[[(aminosulfanylamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The canonical SMILES for nonyl 8-[3-[[(aminosulfanylamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is CCCCCCCCCOC(=O)CCCCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCC/N=C(/NSN)N(C)C.
What is the InChIKey of nonyl 8-[3-[[(aminosulfanylamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
The InChIKey is PACFXDJFSZMAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H97N5O4S/c1-6-9-12-15-18-27-34-44-56-46(54)38-30-23-19-25-32-41-53(43-35-40-50-48(51-58-49)52(4)5)42-33-26-20-24-31-39-47(55)57-45(36-28-21-16-13-10-7-2)37-29-22-17-14-11-8-3/h45H,6-44,49H2,1-5H3,(H,50,51).
What are the key properties of nonyl 8-[3-[[(aminosulfanylamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate?
nonyl 8-[3-[[(aminosulfanylamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate has a molecular weight of 840.40 g/mol, XLogP of 13.10, 44 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-[3-[[(aminosulfanylamino)-(dimethylamino)methylidene]amino]propyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate is sourced from PubChem (CID 146475490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).