6-[2-[2-[2-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazaniumyl]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl-bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazanium

C64H88N4O18+2 — CID 87666765

IUPAC6-[2-[2-[2-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazaniumyl]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl-bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazanium
SMILESCOC(=O)[N+](CCCCCCNC(=O)OCCOCCOCCOC(=O)NCCCCCC[N+](C(=O)OC)(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1)(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C64H86N4O18/c1-61(2,77)53(69)45-19-27-49(28-20-45)67(59(75)81-9,50-29-21-46(22-30-50)54(70)62(3,4)78)37-17-13-11-15-35-65-57(73)85-43-41-83-39-40-84-42-44-86-58(74)66-36-16-12-14-18-38-68(60(76)82-10,51-31-23-47(24-32-51)55(71)63(5,6)79)52-33-25-48(26-34-52)56(72)64(7,8)80/h19-34,77-80H,11-18,35-44H2,1-10H3/p+2
InChIKeyRYDJYZYYBGFBRL-UHFFFAOYSA-P
MW1201.42 g/mol
LogP9.62
Rot. Bonds35

About 6-[2-[2-[2-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazaniumyl]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl-bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazanium

6-[2-[2-[2-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazaniumyl]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl-bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazanium (PubChem CID 87666765) has the molecular formula C64H88N4O18+2 and a molecular weight of 1201.42 g/mol. Its IUPAC name is 6-[2-[2-[2-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazaniumyl]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl-bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazanium.

Molecular Properties

Compound Name6-[2-[2-[2-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazaniumyl]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl-bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazanium
PubChem CID87666765
Molecular FormulaC64H88N4O18+2
Molecular Weight1201.42 g/mol
Exact Mass1200.61
IUPAC Name6-[2-[2-[2-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazaniumyl]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl-bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazanium
SMILESCOC(=O)[N+](CCCCCCNC(=O)OCCOCCOCCOC(=O)NCCCCCC[N+](C(=O)OC)(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1)(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C64H86N4O18/c1-61(2,77)53(69)45-19-27-49(28-20-45)67(59(75)81-9,50-29-21-46(22-30-50)54(70)62(3,4)78)37-17-13-11-15-35-65-57(73)85-43-41-83-39-40-84-42-44-86-58(74)66-36-16-12-14-18-38-68(60(76)82-10,51-31-23-47(24-32-51)55(71)63(5,6)79)52-33-25-48(26-34-52)56(72)64(7,8)80/h19-34,77-80H,11-18,35-44H2,1-10H3/p+2
InChIKeyRYDJYZYYBGFBRL-UHFFFAOYSA-P
XLogP9.62
TPSA296.92 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds35
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001201.42
LogP ≤ 59.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 6-[2-[2-[2-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazaniumyl]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl-bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazanium 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

4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]butylcarbamic acid
CID 91603559
2-hydroxy-1-[4-[2-[2-[2-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]-2-methylpropan-1-one
CID 68740379
bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]carbamate;ethyl carbamate
CID 172751683
2-hydroxy-1-[4-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]hexoxymethyl]phenyl]-2-methylpropan-1-one
CID 91446599
2-hydroxy-1-[4-[12-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxy]dodecoxymethyl]phenyl]-2-methylpropan-1-one
CID 68739413
8-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]octylcarbamic acid
CID 141194071
2-(2-hydroxyethoxy)ethyl N-octadecylcarbamate
CID 14782678
[2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropyl] N-[6-[[2-hydroxy-2,3-bis(4-methoxyphenyl)-3-oxopropoxy]carbonylamino]hexyl]carbamate
CID 102131252
butyl N-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]carbamate
CID 156757449
2-hydroxy-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methylpropan-1-one
CID 22956687
2-hydroxy-1-[4-[[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]-2-methylpropan-1-one
CID 68738644
6-[3-[6-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]-5-(6-isocyanatohexyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamic acid
CID 91162551

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[2-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazaniumyl]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl-bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazanium?
The IUPAC name of 6-[2-[2-[2-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazaniumyl]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl-bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazanium (CID 87666765) is 6-[2-[2-[2-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazaniumyl]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl-bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazanium.
What is the SMILES notation for 6-[2-[2-[2-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazaniumyl]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl-bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazanium?
The canonical SMILES for 6-[2-[2-[2-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazaniumyl]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl-bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazanium is COC(=O)[N+](CCCCCCNC(=O)OCCOCCOCCOC(=O)NCCCCCC[N+](C(=O)OC)(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1)(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1.
What is the InChIKey of 6-[2-[2-[2-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazaniumyl]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl-bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazanium?
The InChIKey is RYDJYZYYBGFBRL-UHFFFAOYSA-P. The full InChI is InChI=1S/C64H86N4O18/c1-61(2,77)53(69)45-19-27-49(28-20-45)67(59(75)81-9,50-29-21-46(22-30-50)54(70)62(3,4)78)37-17-13-11-15-35-65-57(73)85-43-41-83-39-40-84-42-44-86-58(74)66-36-16-12-14-18-38-68(60(76)82-10,51-31-23-47(24-32-51)55(71)63(5,6)79)52-33-25-48(26-34-52)56(72)64(7,8)80/h19-34,77-80H,11-18,35-44H2,1-10H3/p+2.
What are the key properties of 6-[2-[2-[2-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazaniumyl]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl-bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazanium?
6-[2-[2-[2-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazaniumyl]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl-bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazanium has a molecular weight of 1201.42 g/mol, XLogP of 9.62, 35 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[2-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazaniumyl]hexylcarbamoyloxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl-bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]-methoxycarbonylazanium is sourced from PubChem (CID 87666765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).