6-[4-acetamidobutyl-[6-(2-hexyldecoxycarbonyloxy)hexyl]amino]hexyl 2-hexyldecyl carbonate

C52H102N2O7 — CID 167299126

IUPAC6-[4-acetamidobutyl-[6-(2-hexyldecoxycarbonyloxy)hexyl]amino]hexyl 2-hexyldecyl carbonate
SMILESCCCCCCCCC(CCCCCC)COC(=O)OCCCCCCN(CCCCCCOC(=O)OCC(CCCCCC)CCCCCCCC)CCCCNC(C)=O
InChIInChI=1S/C52H102N2O7/c1-6-10-14-18-20-28-38-49(36-26-16-12-8-3)46-60-51(56)58-44-34-24-22-31-41-54(43-33-30-40-53-48(5)55)42-32-23-25-35-45-59-52(57)61-47-50(37-27-17-13-9-4)39-29-21-19-15-11-7-2/h49-50H,6-47H2,1-5H3,(H,53,55)
InChIKeyVIJMHPDIDSTCPB-UHFFFAOYSA-N
MW867.39 g/mol
LogP15.31
Rot. Bonds47

About 6-[4-acetamidobutyl-[6-(2-hexyldecoxycarbonyloxy)hexyl]amino]hexyl 2-hexyldecyl carbonate

6-[4-acetamidobutyl-[6-(2-hexyldecoxycarbonyloxy)hexyl]amino]hexyl 2-hexyldecyl carbonate (PubChem CID 167299126) has the molecular formula C52H102N2O7 and a molecular weight of 867.39 g/mol. Its IUPAC name is 6-[4-acetamidobutyl-[6-(2-hexyldecoxycarbonyloxy)hexyl]amino]hexyl 2-hexyldecyl carbonate.

Molecular Properties

Compound Name6-[4-acetamidobutyl-[6-(2-hexyldecoxycarbonyloxy)hexyl]amino]hexyl 2-hexyldecyl carbonate
PubChem CID167299126
Molecular FormulaC52H102N2O7
Molecular Weight867.39 g/mol
Exact Mass866.77
IUPAC Name6-[4-acetamidobutyl-[6-(2-hexyldecoxycarbonyloxy)hexyl]amino]hexyl 2-hexyldecyl carbonate
SMILESCCCCCCCCC(CCCCCC)COC(=O)OCCCCCCN(CCCCCCOC(=O)OCC(CCCCCC)CCCCCCCC)CCCCNC(C)=O
InChIInChI=1S/C52H102N2O7/c1-6-10-14-18-20-28-38-49(36-26-16-12-8-3)46-60-51(56)58-44-34-24-22-31-41-54(43-33-30-40-53-48(5)55)42-32-23-25-35-45-59-52(57)61-47-50(37-27-17-13-9-4)39-29-21-19-15-11-7-2/h49-50H,6-47H2,1-5H3,(H,53,55)
InChIKeyVIJMHPDIDSTCPB-UHFFFAOYSA-N
XLogP15.31
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds47
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.39
LogP ≤ 515.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[4-acetamidobutyl-[6-(2-hexyldecoxycarbonyloxy)hexyl]amino]hexyl 2-hexyldecyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[6-(2-butyloctoxycarbonyloxy)hexyl-(3-hydroxypropyl)amino]hexyl 2-hexyldecanoate
CID 164551963
6-[4-acetamidobutyl-[6-(2-methylheptanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate
CID 171085173
4-bromobutyl 2-hexyldecyl carbonate
CID 171061828
formic acid;nonyl 8-[2-acetamidoethyl(8-octylhexadecyl)amino]octanoate
CID 170756926
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
2-ethylhexyl pentadecyl carbonate
CID 91693131
2-[2-(2-hexyloctoxycarbonyloxy)ethyl-[2-[3-(2-hydroxyethoxy)propanoylamino]ethyl]amino]ethyl 2-hexyloctyl carbonate
CID 170389683
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
1-O-decyl 7-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[6-(2-hexyldecanoyloxy)hexylcarbamoyloxy]propyl] heptanedioate
CID 162764282
3-butylheptyl 8-[3-acetamidopropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 167180905
6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate
CID 167299130
bis[2-(dihexylamino)ethyl] carbonate
CID 18944360

Frequently Asked Questions

What is the IUPAC name of 6-[4-acetamidobutyl-[6-(2-hexyldecoxycarbonyloxy)hexyl]amino]hexyl 2-hexyldecyl carbonate?
The IUPAC name of 6-[4-acetamidobutyl-[6-(2-hexyldecoxycarbonyloxy)hexyl]amino]hexyl 2-hexyldecyl carbonate (CID 167299126) is 6-[4-acetamidobutyl-[6-(2-hexyldecoxycarbonyloxy)hexyl]amino]hexyl 2-hexyldecyl carbonate.
What is the SMILES notation for 6-[4-acetamidobutyl-[6-(2-hexyldecoxycarbonyloxy)hexyl]amino]hexyl 2-hexyldecyl carbonate?
The canonical SMILES for 6-[4-acetamidobutyl-[6-(2-hexyldecoxycarbonyloxy)hexyl]amino]hexyl 2-hexyldecyl carbonate is CCCCCCCCC(CCCCCC)COC(=O)OCCCCCCN(CCCCCCOC(=O)OCC(CCCCCC)CCCCCCCC)CCCCNC(C)=O.
What is the InChIKey of 6-[4-acetamidobutyl-[6-(2-hexyldecoxycarbonyloxy)hexyl]amino]hexyl 2-hexyldecyl carbonate?
The InChIKey is VIJMHPDIDSTCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H102N2O7/c1-6-10-14-18-20-28-38-49(36-26-16-12-8-3)46-60-51(56)58-44-34-24-22-31-41-54(43-33-30-40-53-48(5)55)42-32-23-25-35-45-59-52(57)61-47-50(37-27-17-13-9-4)39-29-21-19-15-11-7-2/h49-50H,6-47H2,1-5H3,(H,53,55).
What are the key properties of 6-[4-acetamidobutyl-[6-(2-hexyldecoxycarbonyloxy)hexyl]amino]hexyl 2-hexyldecyl carbonate?
6-[4-acetamidobutyl-[6-(2-hexyldecoxycarbonyloxy)hexyl]amino]hexyl 2-hexyldecyl carbonate has a molecular weight of 867.39 g/mol, XLogP of 15.31, 47 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-acetamidobutyl-[6-(2-hexyldecoxycarbonyloxy)hexyl]amino]hexyl 2-hexyldecyl carbonate is sourced from PubChem (CID 167299126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).