heptadecan-9-yl 8-[3-chlorosulfanylpropyl(octyl)amino]octanoate;undecan-3-yl formate

C48H96ClNO4S — CID 156710082

IUPACheptadecan-9-yl 8-[3-chlorosulfanylpropyl(octyl)amino]octanoate;undecan-3-yl formate
SMILESCCCCCCCCC(CC)OC=O.CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC)CCCSCl
InChIInChI=1S/C36H72ClNO2S.C12H24O2/c1-4-7-10-13-17-22-28-35(29-23-18-14-11-8-5-2)40-36(39)30-24-19-16-21-26-32-38(33-27-34-41-37)31-25-20-15-12-9-6-3;1-3-5-6-7-8-9-10-12(4-2)14-11-13/h35H,4-34H2,1-3H3;11-12H,3-10H2,1-2H3
InChIKeyNFZYRAMCKULHAJ-UHFFFAOYSA-N
MW818.82 g/mol
LogP16.37
Rot. Bonds44

About heptadecan-9-yl 8-[3-chlorosulfanylpropyl(octyl)amino]octanoate;undecan-3-yl formate

heptadecan-9-yl 8-[3-chlorosulfanylpropyl(octyl)amino]octanoate;undecan-3-yl formate (PubChem CID 156710082) has the molecular formula C48H96ClNO4S and a molecular weight of 818.82 g/mol. Its IUPAC name is heptadecan-9-yl 8-[3-chlorosulfanylpropyl(octyl)amino]octanoate;undecan-3-yl formate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[3-chlorosulfanylpropyl(octyl)amino]octanoate;undecan-3-yl formate
PubChem CID156710082
Molecular FormulaC48H96ClNO4S
Molecular Weight818.82 g/mol
Exact Mass817.67
IUPAC Nameheptadecan-9-yl 8-[3-chlorosulfanylpropyl(octyl)amino]octanoate;undecan-3-yl formate
SMILESCCCCCCCCC(CC)OC=O.CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC)CCCSCl
InChIInChI=1S/C36H72ClNO2S.C12H24O2/c1-4-7-10-13-17-22-28-35(29-23-18-14-11-8-5-2)40-36(39)30-24-19-16-21-26-32-38(33-27-34-41-37)31-25-20-15-12-9-6-3;1-3-5-6-7-8-9-10-12(4-2)14-11-13/h35H,4-34H2,1-3H3;11-12H,3-10H2,1-2H3
InChIKeyNFZYRAMCKULHAJ-UHFFFAOYSA-N
XLogP16.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.82
LogP ≤ 516.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze heptadecan-9-yl 8-[3-chlorosulfanylpropyl(octyl)amino]octanoate;undecan-3-yl formate with MolForge

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Launch Full Analysis

Related Compounds

heptadecan-9-yl 8-[2-hydroxyethyl-(5-oxo-5-undecan-3-yloxypentyl)amino]octanoate
CID 153439718
[(3S)-undecan-3-yl] 8-[3-aminopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 162786347
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
hexadecan-8-yl 6-[hexyl(2-hydroxyethyl)amino]hexanoate
CID 155719917
octadecan-9-yl 9-[2-hydroxyethyl(pentyl)amino]nonanoate
CID 166072894
nonan-3-yl 9-[3-aminopropyl-(9-nonan-3-yloxy-9-oxononyl)amino]nonanoate
CID 168955546
decan-5-yl 8-[heptyl(2-hydroxyethyl)amino]octanoate
CID 166162399
nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 146630261
heptadecan-9-yl formate;heptyl 10-[2-hydroxyethyl(octyl)amino]decanoate
CID 142497720
undecan-4-yl 6-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]hexanoate
CID 167389138
undecan-3-yl 4-[(4-heptadecan-9-yloxy-4-oxobutyl)-(2-hydroxyethyl)amino]butanoate
CID 155239362

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[3-chlorosulfanylpropyl(octyl)amino]octanoate;undecan-3-yl formate?
The IUPAC name of heptadecan-9-yl 8-[3-chlorosulfanylpropyl(octyl)amino]octanoate;undecan-3-yl formate (CID 156710082) is heptadecan-9-yl 8-[3-chlorosulfanylpropyl(octyl)amino]octanoate;undecan-3-yl formate.
What is the SMILES notation for heptadecan-9-yl 8-[3-chlorosulfanylpropyl(octyl)amino]octanoate;undecan-3-yl formate?
The canonical SMILES for heptadecan-9-yl 8-[3-chlorosulfanylpropyl(octyl)amino]octanoate;undecan-3-yl formate is CCCCCCCCC(CC)OC=O.CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCCCCC)CCCSCl.
What is the InChIKey of heptadecan-9-yl 8-[3-chlorosulfanylpropyl(octyl)amino]octanoate;undecan-3-yl formate?
The InChIKey is NFZYRAMCKULHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72ClNO2S.C12H24O2/c1-4-7-10-13-17-22-28-35(29-23-18-14-11-8-5-2)40-36(39)30-24-19-16-21-26-32-38(33-27-34-41-37)31-25-20-15-12-9-6-3;1-3-5-6-7-8-9-10-12(4-2)14-11-13/h35H,4-34H2,1-3H3;11-12H,3-10H2,1-2H3.
What are the key properties of heptadecan-9-yl 8-[3-chlorosulfanylpropyl(octyl)amino]octanoate;undecan-3-yl formate?
heptadecan-9-yl 8-[3-chlorosulfanylpropyl(octyl)amino]octanoate;undecan-3-yl formate has a molecular weight of 818.82 g/mol, XLogP of 16.37, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[3-chlorosulfanylpropyl(octyl)amino]octanoate;undecan-3-yl formate is sourced from PubChem (CID 156710082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).