benzyl-[2-[benzyl-[2-[benzyl-[2-[benzyl-bis(2-hydroxypropyl)azaniumyl]ethyl]-propylazaniumyl]ethyl]-[2-(2-hydroxypropylamino)ethyl]azaniumyl]ethyl]-(2-hydroxypropyl)-methylazanium

C52H83N5O4+4 — CID 121403216

IUPACbenzyl-[2-[benzyl-[2-[benzyl-[2-[benzyl-bis(2-hydroxypropyl)azaniumyl]ethyl]-propylazaniumyl]ethyl]-[2-(2-hydroxypropylamino)ethyl]azaniumyl]ethyl]-(2-hydroxypropyl)-methylazanium
SMILESCCC[N+](CC[N+](CCNCC(C)O)(CC[N+](C)(Cc1ccccc1)CC(C)O)Cc1ccccc1)(CC[N+](Cc1ccccc1)(CC(C)O)CC(C)O)Cc1ccccc1
InChIInChI=1S/C52H83N5O4/c1-7-29-55(42-50-22-14-9-15-23-50,35-36-57(39-47(4)60,40-48(5)61)44-52-26-18-11-19-27-52)33-34-56(30-28-53-37-45(2)58,43-51-24-16-10-17-25-51)32-31-54(6,38-46(3)59)41-49-20-12-8-13-21-49/h8-27,45-48,53,58-61H,7,28-44H2,1-6H3/q+4
InChIKeyMTZSMLRSXCVIOW-UHFFFAOYSA-N
MW842.27 g/mol
LogP6.21
Rot. Bonds30

About benzyl-[2-[benzyl-[2-[benzyl-[2-[benzyl-bis(2-hydroxypropyl)azaniumyl]ethyl]-propylazaniumyl]ethyl]-[2-(2-hydroxypropylamino)ethyl]azaniumyl]ethyl]-(2-hydroxypropyl)-methylazanium

benzyl-[2-[benzyl-[2-[benzyl-[2-[benzyl-bis(2-hydroxypropyl)azaniumyl]ethyl]-propylazaniumyl]ethyl]-[2-(2-hydroxypropylamino)ethyl]azaniumyl]ethyl]-(2-hydroxypropyl)-methylazanium (PubChem CID 121403216) has the molecular formula C52H83N5O4+4 and a molecular weight of 842.27 g/mol. Its IUPAC name is benzyl-[2-[benzyl-[2-[benzyl-[2-[benzyl-bis(2-hydroxypropyl)azaniumyl]ethyl]-propylazaniumyl]ethyl]-[2-(2-hydroxypropylamino)ethyl]azaniumyl]ethyl]-(2-hydroxypropyl)-methylazanium.

Molecular Properties

Compound Namebenzyl-[2-[benzyl-[2-[benzyl-[2-[benzyl-bis(2-hydroxypropyl)azaniumyl]ethyl]-propylazaniumyl]ethyl]-[2-(2-hydroxypropylamino)ethyl]azaniumyl]ethyl]-(2-hydroxypropyl)-methylazanium
PubChem CID121403216
Molecular FormulaC52H83N5O4+4
Molecular Weight842.27 g/mol
Exact Mass841.64
IUPAC Namebenzyl-[2-[benzyl-[2-[benzyl-[2-[benzyl-bis(2-hydroxypropyl)azaniumyl]ethyl]-propylazaniumyl]ethyl]-[2-(2-hydroxypropylamino)ethyl]azaniumyl]ethyl]-(2-hydroxypropyl)-methylazanium
SMILESCCC[N+](CC[N+](CCNCC(C)O)(CC[N+](C)(Cc1ccccc1)CC(C)O)Cc1ccccc1)(CC[N+](Cc1ccccc1)(CC(C)O)CC(C)O)Cc1ccccc1
InChIInChI=1S/C52H83N5O4/c1-7-29-55(42-50-22-14-9-15-23-50,35-36-57(39-47(4)60,40-48(5)61)44-52-26-18-11-19-27-52)33-34-56(30-28-53-37-45(2)58,43-51-24-16-10-17-25-51)32-31-54(6,38-46(3)59)41-49-20-12-8-13-21-49/h8-27,45-48,53,58-61H,7,28-44H2,1-6H3/q+4
InChIKeyMTZSMLRSXCVIOW-UHFFFAOYSA-N
XLogP6.21
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.27
LogP ≤ 56.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-[2-[benzyl-[2-[benzyl-[2-[benzyl-bis(2-hydroxypropyl)azaniumyl]ethyl]-propylazaniumyl]ethyl]-[2-(2-hydroxypropylamino)ethyl]azaniumyl]ethyl]-(2-hydroxypropyl)-methylazanium?
The IUPAC name of benzyl-[2-[benzyl-[2-[benzyl-[2-[benzyl-bis(2-hydroxypropyl)azaniumyl]ethyl]-propylazaniumyl]ethyl]-[2-(2-hydroxypropylamino)ethyl]azaniumyl]ethyl]-(2-hydroxypropyl)-methylazanium (CID 121403216) is benzyl-[2-[benzyl-[2-[benzyl-[2-[benzyl-bis(2-hydroxypropyl)azaniumyl]ethyl]-propylazaniumyl]ethyl]-[2-(2-hydroxypropylamino)ethyl]azaniumyl]ethyl]-(2-hydroxypropyl)-methylazanium.
What is the SMILES notation for benzyl-[2-[benzyl-[2-[benzyl-[2-[benzyl-bis(2-hydroxypropyl)azaniumyl]ethyl]-propylazaniumyl]ethyl]-[2-(2-hydroxypropylamino)ethyl]azaniumyl]ethyl]-(2-hydroxypropyl)-methylazanium?
The canonical SMILES for benzyl-[2-[benzyl-[2-[benzyl-[2-[benzyl-bis(2-hydroxypropyl)azaniumyl]ethyl]-propylazaniumyl]ethyl]-[2-(2-hydroxypropylamino)ethyl]azaniumyl]ethyl]-(2-hydroxypropyl)-methylazanium is CCC[N+](CC[N+](CCNCC(C)O)(CC[N+](C)(Cc1ccccc1)CC(C)O)Cc1ccccc1)(CC[N+](Cc1ccccc1)(CC(C)O)CC(C)O)Cc1ccccc1.
What is the InChIKey of benzyl-[2-[benzyl-[2-[benzyl-[2-[benzyl-bis(2-hydroxypropyl)azaniumyl]ethyl]-propylazaniumyl]ethyl]-[2-(2-hydroxypropylamino)ethyl]azaniumyl]ethyl]-(2-hydroxypropyl)-methylazanium?
The InChIKey is MTZSMLRSXCVIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H83N5O4/c1-7-29-55(42-50-22-14-9-15-23-50,35-36-57(39-47(4)60,40-48(5)61)44-52-26-18-11-19-27-52)33-34-56(30-28-53-37-45(2)58,43-51-24-16-10-17-25-51)32-31-54(6,38-46(3)59)41-49-20-12-8-13-21-49/h8-27,45-48,53,58-61H,7,28-44H2,1-6H3/q+4.
What are the key properties of benzyl-[2-[benzyl-[2-[benzyl-[2-[benzyl-bis(2-hydroxypropyl)azaniumyl]ethyl]-propylazaniumyl]ethyl]-[2-(2-hydroxypropylamino)ethyl]azaniumyl]ethyl]-(2-hydroxypropyl)-methylazanium?
benzyl-[2-[benzyl-[2-[benzyl-[2-[benzyl-bis(2-hydroxypropyl)azaniumyl]ethyl]-propylazaniumyl]ethyl]-[2-(2-hydroxypropylamino)ethyl]azaniumyl]ethyl]-(2-hydroxypropyl)-methylazanium has a molecular weight of 842.27 g/mol, XLogP of 6.21, 30 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-[benzyl-[2-[benzyl-[2-[benzyl-bis(2-hydroxypropyl)azaniumyl]ethyl]-propylazaniumyl]ethyl]-[2-(2-hydroxypropylamino)ethyl]azaniumyl]ethyl]-(2-hydroxypropyl)-methylazanium is sourced from PubChem (CID 121403216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).