heptadecan-9-yl 8-[[5-(dimethylamino)-5-sulfamoyliminopentyl]-octylamino]octanoate

C40H82N4O4S — CID 174137835

IUPACheptadecan-9-yl 8-[[5-(dimethylamino)-5-sulfamoyliminopentyl]-octylamino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC)CCCCC(=NS(N)(=O)=O)N(C)C
InChIInChI=1S/C40H82N4O4S/c1-6-9-12-15-19-24-31-38(32-25-20-16-13-10-7-2)48-40(45)34-26-21-18-23-29-36-44(35-28-22-17-14-11-8-3)37-30-27-33-39(43(4)5)42-49(41,46)47/h38H,6-37H2,1-5H3,(H2,41,46,47)
InChIKeyMDZMLJZOUINOKD-UHFFFAOYSA-N
MW715.19 g/mol
LogP10.74
Rot. Bonds36

About heptadecan-9-yl 8-[[5-(dimethylamino)-5-sulfamoyliminopentyl]-octylamino]octanoate

heptadecan-9-yl 8-[[5-(dimethylamino)-5-sulfamoyliminopentyl]-octylamino]octanoate (PubChem CID 174137835) has the molecular formula C40H82N4O4S and a molecular weight of 715.19 g/mol. Its IUPAC name is heptadecan-9-yl 8-[[5-(dimethylamino)-5-sulfamoyliminopentyl]-octylamino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[[5-(dimethylamino)-5-sulfamoyliminopentyl]-octylamino]octanoate
PubChem CID174137835
Molecular FormulaC40H82N4O4S
Molecular Weight715.19 g/mol
Exact Mass714.61
IUPAC Nameheptadecan-9-yl 8-[[5-(dimethylamino)-5-sulfamoyliminopentyl]-octylamino]octanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC)CCCCC(=NS(N)(=O)=O)N(C)C
InChIInChI=1S/C40H82N4O4S/c1-6-9-12-15-19-24-31-38(32-25-20-16-13-10-7-2)48-40(45)34-26-21-18-23-29-36-44(35-28-22-17-14-11-8-3)37-30-27-33-39(43(4)5)42-49(41,46)47/h38H,6-37H2,1-5H3,(H2,41,46,47)
InChIKeyMDZMLJZOUINOKD-UHFFFAOYSA-N
XLogP10.74
TPSA105.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.19
LogP ≤ 510.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze heptadecan-9-yl 8-[[5-(dimethylamino)-5-sulfamoyliminopentyl]-octylamino]octanoate with MolForge

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Related Compounds

nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 146630261
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
dodecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-propylamino]hexanoate
CID 142431584
heptadecan-9-yl 6-[2-hydroxyethyl(octyl)amino]hexanoate
CID 167496273
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate
CID 155720156
[(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 162786347
undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138
heptadecan-9-yl 8-[2-hydroxyethyl(6-hydroxyhexyl)amino]octanoate
CID 156709901
nonan-4-yl 8-[(8-dodecan-6-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 155278478
heptadecan-9-yl 8-[4-hydroxybutyl(2-hydroxyethyl)amino]octanoate
CID 156709912

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[[5-(dimethylamino)-5-sulfamoyliminopentyl]-octylamino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[[5-(dimethylamino)-5-sulfamoyliminopentyl]-octylamino]octanoate (CID 174137835) is heptadecan-9-yl 8-[[5-(dimethylamino)-5-sulfamoyliminopentyl]-octylamino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[[5-(dimethylamino)-5-sulfamoyliminopentyl]-octylamino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[[5-(dimethylamino)-5-sulfamoyliminopentyl]-octylamino]octanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC)CCCCC(=NS(N)(=O)=O)N(C)C.
What is the InChIKey of heptadecan-9-yl 8-[[5-(dimethylamino)-5-sulfamoyliminopentyl]-octylamino]octanoate?
The InChIKey is MDZMLJZOUINOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H82N4O4S/c1-6-9-12-15-19-24-31-38(32-25-20-16-13-10-7-2)48-40(45)34-26-21-18-23-29-36-44(35-28-22-17-14-11-8-3)37-30-27-33-39(43(4)5)42-49(41,46)47/h38H,6-37H2,1-5H3,(H2,41,46,47).
What are the key properties of heptadecan-9-yl 8-[[5-(dimethylamino)-5-sulfamoyliminopentyl]-octylamino]octanoate?
heptadecan-9-yl 8-[[5-(dimethylamino)-5-sulfamoyliminopentyl]-octylamino]octanoate has a molecular weight of 715.19 g/mol, XLogP of 10.74, 36 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[[5-(dimethylamino)-5-sulfamoyliminopentyl]-octylamino]octanoate is sourced from PubChem (CID 174137835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).