5-[3-[bis(5-decoxycarbonyloxypentyl)amino]propyl-(6-hydroxyhexyl)amino]pentyl decyl carbonate

C57H112N2O10 — CID 168999434

IUPAC5-[3-[bis(5-decoxycarbonyloxypentyl)amino]propyl-(6-hydroxyhexyl)amino]pentyl decyl carbonate
SMILESCCCCCCCCCCOC(=O)OCCCCCN(CCCCCCO)CCCN(CCCCCOC(=O)OCCCCCCCCCC)CCCCCOC(=O)OCCCCCCCCCC
InChIInChI=1S/C57H112N2O10/c1-4-7-10-13-16-19-24-35-49-64-55(61)67-52-38-27-31-43-58(42-30-22-23-34-48-60)46-41-47-59(44-32-28-39-53-68-56(62)65-50-36-25-20-17-14-11-8-5-2)45-33-29-40-54-69-57(63)66-51-37-26-21-18-15-12-9-6-3/h60H,4-54H2,1-3H3
InChIKeyHQPBRBHBKFLCMI-UHFFFAOYSA-N
MW985.53 g/mol
LogP15.93
Rot. Bonds55

About 5-[3-[bis(5-decoxycarbonyloxypentyl)amino]propyl-(6-hydroxyhexyl)amino]pentyl decyl carbonate

5-[3-[bis(5-decoxycarbonyloxypentyl)amino]propyl-(6-hydroxyhexyl)amino]pentyl decyl carbonate (PubChem CID 168999434) has the molecular formula C57H112N2O10 and a molecular weight of 985.53 g/mol. Its IUPAC name is 5-[3-[bis(5-decoxycarbonyloxypentyl)amino]propyl-(6-hydroxyhexyl)amino]pentyl decyl carbonate.

Molecular Properties

Compound Name5-[3-[bis(5-decoxycarbonyloxypentyl)amino]propyl-(6-hydroxyhexyl)amino]pentyl decyl carbonate
PubChem CID168999434
Molecular FormulaC57H112N2O10
Molecular Weight985.53 g/mol
Exact Mass984.83
IUPAC Name5-[3-[bis(5-decoxycarbonyloxypentyl)amino]propyl-(6-hydroxyhexyl)amino]pentyl decyl carbonate
SMILESCCCCCCCCCCOC(=O)OCCCCCN(CCCCCCO)CCCN(CCCCCOC(=O)OCCCCCCCCCC)CCCCCOC(=O)OCCCCCCCCCC
InChIInChI=1S/C57H112N2O10/c1-4-7-10-13-16-19-24-35-49-64-55(61)67-52-38-27-31-43-58(42-30-22-23-34-48-60)46-41-47-59(44-32-28-39-53-68-56(62)65-50-36-25-20-17-14-11-8-5-2)45-33-29-40-54-69-57(63)66-51-37-26-21-18-15-12-9-6-3/h60H,4-54H2,1-3H3
InChIKeyHQPBRBHBKFLCMI-UHFFFAOYSA-N
XLogP15.93
TPSA133.30 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds55
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.53
LogP ≤ 515.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[3-[bis(5-decoxycarbonyloxypentyl)amino]propyl-(6-hydroxyhexyl)amino]pentyl decyl 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-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate
CID 167299130
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 5-[3-[bis(5-decoxycarbonyloxypentyl)amino]propyl-(6-hydroxyhexyl)amino]pentyl decyl carbonate?
The IUPAC name of 5-[3-[bis(5-decoxycarbonyloxypentyl)amino]propyl-(6-hydroxyhexyl)amino]pentyl decyl carbonate (CID 168999434) is 5-[3-[bis(5-decoxycarbonyloxypentyl)amino]propyl-(6-hydroxyhexyl)amino]pentyl decyl carbonate.
What is the SMILES notation for 5-[3-[bis(5-decoxycarbonyloxypentyl)amino]propyl-(6-hydroxyhexyl)amino]pentyl decyl carbonate?
The canonical SMILES for 5-[3-[bis(5-decoxycarbonyloxypentyl)amino]propyl-(6-hydroxyhexyl)amino]pentyl decyl carbonate is CCCCCCCCCCOC(=O)OCCCCCN(CCCCCCO)CCCN(CCCCCOC(=O)OCCCCCCCCCC)CCCCCOC(=O)OCCCCCCCCCC.
What is the InChIKey of 5-[3-[bis(5-decoxycarbonyloxypentyl)amino]propyl-(6-hydroxyhexyl)amino]pentyl decyl carbonate?
The InChIKey is HQPBRBHBKFLCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H112N2O10/c1-4-7-10-13-16-19-24-35-49-64-55(61)67-52-38-27-31-43-58(42-30-22-23-34-48-60)46-41-47-59(44-32-28-39-53-68-56(62)65-50-36-25-20-17-14-11-8-5-2)45-33-29-40-54-69-57(63)66-51-37-26-21-18-15-12-9-6-3/h60H,4-54H2,1-3H3.
What are the key properties of 5-[3-[bis(5-decoxycarbonyloxypentyl)amino]propyl-(6-hydroxyhexyl)amino]pentyl decyl carbonate?
5-[3-[bis(5-decoxycarbonyloxypentyl)amino]propyl-(6-hydroxyhexyl)amino]pentyl decyl carbonate has a molecular weight of 985.53 g/mol, XLogP of 15.93, 55 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[bis(5-decoxycarbonyloxypentyl)amino]propyl-(6-hydroxyhexyl)amino]pentyl decyl carbonate is sourced from PubChem (CID 168999434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).