2-N,3-N-bis[[4-(diethylamino)phenyl]methylideneamino]quinoxaline-2,3-diamine

C30H36N8 — CID 3339070

IUPAC2-N,3-N-bis[[4-(diethylamino)phenyl]methylideneamino]quinoxaline-2,3-diamine
SMILESCCN(CC)c1ccc(C=NNc2nc3ccccc3nc2NN=Cc2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C30H36N8/c1-5-37(6-2)25-17-13-23(14-18-25)21-31-35-29-30(34-28-12-10-9-11-27(28)33-29)36-32-22-24-15-19-26(20-16-24)38(7-3)8-4/h9-22H,5-8H2,1-4H3,(H,33,35)(H,34,36)
InChIKeyRTNALLMOGUHAOL-UHFFFAOYSA-N
MW508.67 g/mol
LogP6.21
Rot. Bonds12

About 2-N,3-N-bis[[4-(diethylamino)phenyl]methylideneamino]quinoxaline-2,3-diamine

2-N,3-N-bis[[4-(diethylamino)phenyl]methylideneamino]quinoxaline-2,3-diamine (PubChem CID 3339070) has the molecular formula C30H36N8 and a molecular weight of 508.67 g/mol. Its IUPAC name is 2-N,3-N-bis[[4-(diethylamino)phenyl]methylideneamino]quinoxaline-2,3-diamine.

Molecular Properties

Compound Name2-N,3-N-bis[[4-(diethylamino)phenyl]methylideneamino]quinoxaline-2,3-diamine
PubChem CID3339070
Molecular FormulaC30H36N8
Molecular Weight508.67 g/mol
Exact Mass508.31
IUPAC Name2-N,3-N-bis[[4-(diethylamino)phenyl]methylideneamino]quinoxaline-2,3-diamine
SMILESCCN(CC)c1ccc(C=NNc2nc3ccccc3nc2NN=Cc2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C30H36N8/c1-5-37(6-2)25-17-13-23(14-18-25)21-31-35-29-30(34-28-12-10-9-11-27(28)33-29)36-32-22-24-15-19-26(20-16-24)38(7-3)8-4/h9-22H,5-8H2,1-4H3,(H,33,35)(H,34,36)
InChIKeyRTNALLMOGUHAOL-UHFFFAOYSA-N
XLogP6.21
TPSA81.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis[[4-(diethylamino)phenyl]methylideneamino]quinoxaline-2,3-diamine?
The IUPAC name of 2-N,3-N-bis[[4-(diethylamino)phenyl]methylideneamino]quinoxaline-2,3-diamine (CID 3339070) is 2-N,3-N-bis[[4-(diethylamino)phenyl]methylideneamino]quinoxaline-2,3-diamine.
What is the SMILES notation for 2-N,3-N-bis[[4-(diethylamino)phenyl]methylideneamino]quinoxaline-2,3-diamine?
The canonical SMILES for 2-N,3-N-bis[[4-(diethylamino)phenyl]methylideneamino]quinoxaline-2,3-diamine is CCN(CC)c1ccc(C=NNc2nc3ccccc3nc2NN=Cc2ccc(N(CC)CC)cc2)cc1.
What is the InChIKey of 2-N,3-N-bis[[4-(diethylamino)phenyl]methylideneamino]quinoxaline-2,3-diamine?
The InChIKey is RTNALLMOGUHAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8/c1-5-37(6-2)25-17-13-23(14-18-25)21-31-35-29-30(34-28-12-10-9-11-27(28)33-29)36-32-22-24-15-19-26(20-16-24)38(7-3)8-4/h9-22H,5-8H2,1-4H3,(H,33,35)(H,34,36).
What are the key properties of 2-N,3-N-bis[[4-(diethylamino)phenyl]methylideneamino]quinoxaline-2,3-diamine?
2-N,3-N-bis[[4-(diethylamino)phenyl]methylideneamino]quinoxaline-2,3-diamine has a molecular weight of 508.67 g/mol, XLogP of 6.21, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis[[4-(diethylamino)phenyl]methylideneamino]quinoxaline-2,3-diamine is sourced from PubChem (CID 3339070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).