6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate

C40H79NO7 — CID 167299130

IUPAC6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate
SMILESCCCCCCCCCCCOC(=O)OCCCCCCN(CCCCO)CCCCCCOC(=O)OCCCCCCCCCCC
InChIInChI=1S/C40H79NO7/c1-3-5-7-9-11-13-15-19-27-35-45-39(43)47-37-29-21-17-23-31-41(33-25-26-34-42)32-24-18-22-30-38-48-40(44)46-36-28-20-16-14-12-10-8-6-4-2/h42H,3-38H2,1-2H3
InChIKeyJYCMBVKYPFGAAG-UHFFFAOYSA-N
MW686.07 g/mol
LogP11.55
Rot. Bonds38

About 6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate

6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate (PubChem CID 167299130) has the molecular formula C40H79NO7 and a molecular weight of 686.07 g/mol. Its IUPAC name is 6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate.

Molecular Properties

Compound Name6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate
PubChem CID167299130
Molecular FormulaC40H79NO7
Molecular Weight686.07 g/mol
Exact Mass685.59
IUPAC Name6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate
SMILESCCCCCCCCCCCOC(=O)OCCCCCCN(CCCCO)CCCCCCOC(=O)OCCCCCCCCCCC
InChIInChI=1S/C40H79NO7/c1-3-5-7-9-11-13-15-19-27-35-45-39(43)47-37-29-21-17-23-31-41(33-25-26-34-42)32-24-18-22-30-38-48-40(44)46-36-28-20-16-14-12-10-8-6-4-2/h42H,3-38H2,1-2H3
InChIKeyJYCMBVKYPFGAAG-UHFFFAOYSA-N
XLogP11.55
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.07
LogP ≤ 511.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[bis(5-decoxycarbonyloxypentyl)amino]propyl-(6-hydroxyhexyl)amino]pentyl decyl carbonate
CID 168999434
bis[2-(dihexylamino)ethyl] carbonate
CID 18944360
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate
CID 172526789
9-[decyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate
CID 176936737
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
4-[4-hydroxybutyl(3-hydroxypropyl)amino]butyl 2-hexylnonanoate
CID 170023110
2-hydroxyethyl nonyl carbonate
CID 87512716

Frequently Asked Questions

What is the IUPAC name of 6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate?
The IUPAC name of 6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate (CID 167299130) is 6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate.
What is the SMILES notation for 6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate?
The canonical SMILES for 6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate is CCCCCCCCCCCOC(=O)OCCCCCCN(CCCCO)CCCCCCOC(=O)OCCCCCCCCCCC.
What is the InChIKey of 6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate?
The InChIKey is JYCMBVKYPFGAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79NO7/c1-3-5-7-9-11-13-15-19-27-35-45-39(43)47-37-29-21-17-23-31-41(33-25-26-34-42)32-24-18-22-30-38-48-40(44)46-36-28-20-16-14-12-10-8-6-4-2/h42H,3-38H2,1-2H3.
What are the key properties of 6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate?
6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate has a molecular weight of 686.07 g/mol, XLogP of 11.55, 38 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate is sourced from PubChem (CID 167299130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).