N,N'-bis[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]ethane-1,2-diamine

C28H30N8 — CID 70690729

IUPACN,N'-bis[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]ethane-1,2-diamine
SMILESc1ccc2c(c1)nc(NCCNCCNCCNc1nc3ccccc3n3cccc13)c1cccn12
InChIInChI=1S/C28H30N8/c1-3-9-23-21(7-1)33-27(25-11-5-19-35(23)25)31-17-15-29-13-14-30-16-18-32-28-26-12-6-20-36(26)24-10-4-2-8-22(24)34-28/h1-12,19-20,29-30H,13-18H2,(H,31,33)(H,32,34)
InChIKeyJYFVOFGCWUSMHF-UHFFFAOYSA-N
MW478.60 g/mol
LogP3.99
Rot. Bonds11

About N,N'-bis[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]ethane-1,2-diamine

N,N'-bis[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]ethane-1,2-diamine (PubChem CID 70690729) has the molecular formula C28H30N8 and a molecular weight of 478.60 g/mol. Its IUPAC name is N,N'-bis[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]ethane-1,2-diamine
PubChem CID70690729
Molecular FormulaC28H30N8
Molecular Weight478.60 g/mol
Exact Mass478.26
IUPAC NameN,N'-bis[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]ethane-1,2-diamine
SMILESc1ccc2c(c1)nc(NCCNCCNCCNc1nc3ccccc3n3cccc13)c1cccn12
InChIInChI=1S/C28H30N8/c1-3-9-23-21(7-1)33-27(25-11-5-19-35(23)25)31-17-15-29-13-14-30-16-18-32-28-26-12-6-20-36(26)24-10-4-2-8-22(24)34-28/h1-12,19-20,29-30H,13-18H2,(H,31,33)(H,32,34)
InChIKeyJYFVOFGCWUSMHF-UHFFFAOYSA-N
XLogP3.99
TPSA82.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]ethane-1,2-diamine?
The IUPAC name of N,N'-bis[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]ethane-1,2-diamine (CID 70690729) is N,N'-bis[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N,N'-bis[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]ethane-1,2-diamine?
The canonical SMILES for N,N'-bis[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]ethane-1,2-diamine is c1ccc2c(c1)nc(NCCNCCNCCNc1nc3ccccc3n3cccc13)c1cccn12.
What is the InChIKey of N,N'-bis[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]ethane-1,2-diamine?
The InChIKey is JYFVOFGCWUSMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8/c1-3-9-23-21(7-1)33-27(25-11-5-19-35(23)25)31-17-15-29-13-14-30-16-18-32-28-26-12-6-20-36(26)24-10-4-2-8-22(24)34-28/h1-12,19-20,29-30H,13-18H2,(H,31,33)(H,32,34).
What are the key properties of N,N'-bis[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]ethane-1,2-diamine?
N,N'-bis[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]ethane-1,2-diamine has a molecular weight of 478.60 g/mol, XLogP of 3.99, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-(pyrrolo[1,2-a]quinoxalin-4-ylamino)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 70690729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).