6-[4-acetamidobutyl-[6-(2-methylheptanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate

C42H82N2O5 — CID 171085173

IUPAC6-[4-acetamidobutyl-[6-(2-methylheptanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(C)CCCCC)CCCCNC(C)=O
InChIInChI=1S/C42H82N2O5/c1-6-9-12-14-15-22-31-40(30-21-13-10-7-2)42(47)49-37-28-19-17-25-34-44(35-26-23-32-43-39(5)45)33-24-16-18-27-36-48-41(46)38(4)29-20-11-8-3/h38,40H,6-37H2,1-5H3,(H,43,45)
InChIKeyJFJKIWNCCIWFKJ-UHFFFAOYSA-N
MW695.13 g/mol
LogP10.97
Rot. Bonds37

About 6-[4-acetamidobutyl-[6-(2-methylheptanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate

6-[4-acetamidobutyl-[6-(2-methylheptanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate (PubChem CID 171085173) has the molecular formula C42H82N2O5 and a molecular weight of 695.13 g/mol. Its IUPAC name is 6-[4-acetamidobutyl-[6-(2-methylheptanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate.

Molecular Properties

Compound Name6-[4-acetamidobutyl-[6-(2-methylheptanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate
PubChem CID171085173
Molecular FormulaC42H82N2O5
Molecular Weight695.13 g/mol
Exact Mass694.62
IUPAC Name6-[4-acetamidobutyl-[6-(2-methylheptanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(C)CCCCC)CCCCNC(C)=O
InChIInChI=1S/C42H82N2O5/c1-6-9-12-14-15-22-31-40(30-21-13-10-7-2)42(47)49-37-28-19-17-25-34-44(35-26-23-32-43-39(5)45)33-24-16-18-27-36-48-41(46)38(4)29-20-11-8-3/h38,40H,6-37H2,1-5H3,(H,43,45)
InChIKeyJFJKIWNCCIWFKJ-UHFFFAOYSA-N
XLogP10.97
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.13
LogP ≤ 510.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[4-acetamidobutyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate;6-[3-cyanopropyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate;12-[12-(2-hexyldecanoyloxy)dodecyl-(3-hydroxypropyl)amino]dodecyl 2-hexyldecanoate;6-[3-hydroxypropyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-octyldodecanoate
CID 161393021
6-[4-acetamidobutyl-[6-(2-hexyldecoxycarbonyloxy)hexyl]amino]hexyl 2-hexyldecyl carbonate
CID 167299126
nonyl 8-[3-(dimethylamino)propyl-(7-methyl-8-nonoxy-8-oxooctyl)amino]-2-methyloctanoate
CID 171659004
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
9-[2-[2-[bis[9-(2-hexyldecanoyloxy)nonyl]amino]ethyl-methylamino]ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 166047667
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate
CID 167404985
5-[ethyl(6-nonoxycarbonyloxyhexyl)amino]pentyl 2-octyldodecanoate
CID 170383491

Frequently Asked Questions

What is the IUPAC name of 6-[4-acetamidobutyl-[6-(2-methylheptanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate?
The IUPAC name of 6-[4-acetamidobutyl-[6-(2-methylheptanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate (CID 171085173) is 6-[4-acetamidobutyl-[6-(2-methylheptanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate.
What is the SMILES notation for 6-[4-acetamidobutyl-[6-(2-methylheptanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate?
The canonical SMILES for 6-[4-acetamidobutyl-[6-(2-methylheptanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCCCOC(=O)C(C)CCCCC)CCCCNC(C)=O.
What is the InChIKey of 6-[4-acetamidobutyl-[6-(2-methylheptanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate?
The InChIKey is JFJKIWNCCIWFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82N2O5/c1-6-9-12-14-15-22-31-40(30-21-13-10-7-2)42(47)49-37-28-19-17-25-34-44(35-26-23-32-43-39(5)45)33-24-16-18-27-36-48-41(46)38(4)29-20-11-8-3/h38,40H,6-37H2,1-5H3,(H,43,45).
What are the key properties of 6-[4-acetamidobutyl-[6-(2-methylheptanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate?
6-[4-acetamidobutyl-[6-(2-methylheptanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate has a molecular weight of 695.13 g/mol, XLogP of 10.97, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-acetamidobutyl-[6-(2-methylheptanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate is sourced from PubChem (CID 171085173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).