bis[6-[bis(2-hydroxydecyl)amino]hexyl] 3-hydroxy-3-methylpentanedioate

C58H116N2O9 — CID 171814650

IUPACbis[6-[bis(2-hydroxydecyl)amino]hexyl] 3-hydroxy-3-methylpentanedioate
SMILESCCCCCCCCC(O)CN(CCCCCCOC(=O)CC(C)(O)CC(=O)OCCCCCCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)CC(O)CCCCCCCC
InChIInChI=1S/C58H116N2O9/c1-6-10-14-18-22-30-38-52(61)48-59(49-53(62)39-31-23-19-15-11-7-2)42-34-26-28-36-44-68-56(65)46-58(5,67)47-57(66)69-45-37-29-27-35-43-60(50-54(63)40-32-24-20-16-12-8-3)51-55(64)41-33-25-21-17-13-9-4/h52-55,61-64,67H,6-51H2,1-5H3
InChIKeyHNLVHKDICIHXIN-UHFFFAOYSA-N
MW985.57 g/mol
LogP12.77
Rot. Bonds54

About bis[6-[bis(2-hydroxydecyl)amino]hexyl] 3-hydroxy-3-methylpentanedioate

bis[6-[bis(2-hydroxydecyl)amino]hexyl] 3-hydroxy-3-methylpentanedioate (PubChem CID 171814650) has the molecular formula C58H116N2O9 and a molecular weight of 985.57 g/mol. Its IUPAC name is bis[6-[bis(2-hydroxydecyl)amino]hexyl] 3-hydroxy-3-methylpentanedioate.

Molecular Properties

Compound Namebis[6-[bis(2-hydroxydecyl)amino]hexyl] 3-hydroxy-3-methylpentanedioate
PubChem CID171814650
Molecular FormulaC58H116N2O9
Molecular Weight985.57 g/mol
Exact Mass984.87
IUPAC Namebis[6-[bis(2-hydroxydecyl)amino]hexyl] 3-hydroxy-3-methylpentanedioate
SMILESCCCCCCCCC(O)CN(CCCCCCOC(=O)CC(C)(O)CC(=O)OCCCCCCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)CC(O)CCCCCCCC
InChIInChI=1S/C58H116N2O9/c1-6-10-14-18-22-30-38-52(61)48-59(49-53(62)39-31-23-19-15-11-7-2)42-34-26-28-36-44-68-56(65)46-58(5,67)47-57(66)69-45-37-29-27-35-43-60(50-54(63)40-32-24-20-16-12-8-3)51-55(64)41-33-25-21-17-13-9-4/h52-55,61-64,67H,6-51H2,1-5H3
InChIKeyHNLVHKDICIHXIN-UHFFFAOYSA-N
XLogP12.77
TPSA160.23 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds54
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.57
LogP ≤ 512.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1-O-[5-[2-aminoheptyl(2-nitrosooctyl)amino]pentyl] 5-O-ethyl 3-hydroxy-3-methylpentanedioate
CID 171814534
ethane;1-[[(2R)-2-hydroxydodecyl]-pentylamino]dodecan-2-ol
CID 144985798
pentadecyl 7-hydroxy-8-[tetradecyl-[4-(tetradecylamino)butyl]amino]octanoate;pentadecyl 4-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate
CID 158726105
[5-[3-aminopropyl-[4-[3-aminopropyl-[5-(2-hexyldecanoyloxy)-2-hydroxypentyl]amino]butyl]amino]-4-hydroxypentyl] 2-hexyldecanoate
CID 172572378
ethyl 4-[bis(2-hydroxydecyl)amino]butanoate
CID 169005673
[7-[(5-dodecanoyloxy-2-hydroxypentyl)-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-hydroxyheptyl] 2-octyldecanoate
CID 171814728
pentyl 8-[(8-heptadecan-9-yloxy-2-hydroxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 176869604
2-amino-6-[bis[(2R)-2-hydroxydodecyl]amino]hexanoic acid
CID 154597375
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 171428746
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-7-hydroxyoctanoate
CID 171428744
1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol
CID 162693436
octadecyl 3-hydroxydocosanoate
CID 139650749

Frequently Asked Questions

What is the IUPAC name of bis[6-[bis(2-hydroxydecyl)amino]hexyl] 3-hydroxy-3-methylpentanedioate?
The IUPAC name of bis[6-[bis(2-hydroxydecyl)amino]hexyl] 3-hydroxy-3-methylpentanedioate (CID 171814650) is bis[6-[bis(2-hydroxydecyl)amino]hexyl] 3-hydroxy-3-methylpentanedioate.
What is the SMILES notation for bis[6-[bis(2-hydroxydecyl)amino]hexyl] 3-hydroxy-3-methylpentanedioate?
The canonical SMILES for bis[6-[bis(2-hydroxydecyl)amino]hexyl] 3-hydroxy-3-methylpentanedioate is CCCCCCCCC(O)CN(CCCCCCOC(=O)CC(C)(O)CC(=O)OCCCCCCN(CC(O)CCCCCCCC)CC(O)CCCCCCCC)CC(O)CCCCCCCC.
What is the InChIKey of bis[6-[bis(2-hydroxydecyl)amino]hexyl] 3-hydroxy-3-methylpentanedioate?
The InChIKey is HNLVHKDICIHXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H116N2O9/c1-6-10-14-18-22-30-38-52(61)48-59(49-53(62)39-31-23-19-15-11-7-2)42-34-26-28-36-44-68-56(65)46-58(5,67)47-57(66)69-45-37-29-27-35-43-60(50-54(63)40-32-24-20-16-12-8-3)51-55(64)41-33-25-21-17-13-9-4/h52-55,61-64,67H,6-51H2,1-5H3.
What are the key properties of bis[6-[bis(2-hydroxydecyl)amino]hexyl] 3-hydroxy-3-methylpentanedioate?
bis[6-[bis(2-hydroxydecyl)amino]hexyl] 3-hydroxy-3-methylpentanedioate has a molecular weight of 985.57 g/mol, XLogP of 12.77, 54 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-[bis(2-hydroxydecyl)amino]hexyl] 3-hydroxy-3-methylpentanedioate is sourced from PubChem (CID 171814650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).