2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]ethyl]ethanamine

C36H36N10 — CID 136897535

IUPAC2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]ethyl]ethanamine
SMILESC(=N/CCN(CC/N=C/c1cnc(-c2ccccc2)[nH]1)CC/N=C/c1cnc(-c2ccccc2)[nH]1)\c1cnc(-c2ccccc2)[nH]1
InChIInChI=1S/C36H36N10/c1-4-10-28(11-5-1)34-40-25-31(43-34)22-37-16-19-46(20-17-38-23-32-26-41-35(44-32)29-12-6-2-7-13-29)21-18-39-24-33-27-42-36(45-33)30-14-8-3-9-15-30/h1-15,22-27H,16-21H2,(H,40,43)(H,41,44)(H,42,45)/b37-22+,38-23+,39-24+
InChIKeyYWFGXVWZKKYNDP-ZLTZTYTLSA-N
MW608.75 g/mol
LogP5.82
Rot. Bonds15

About 2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]ethyl]ethanamine

2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]ethyl]ethanamine (PubChem CID 136897535) has the molecular formula C36H36N10 and a molecular weight of 608.75 g/mol. Its IUPAC name is 2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]ethyl]ethanamine.

Molecular Properties

Compound Name2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]ethyl]ethanamine
PubChem CID136897535
Molecular FormulaC36H36N10
Molecular Weight608.75 g/mol
Exact Mass608.31
IUPAC Name2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]ethyl]ethanamine
SMILESC(=N/CCN(CC/N=C/c1cnc(-c2ccccc2)[nH]1)CC/N=C/c1cnc(-c2ccccc2)[nH]1)\c1cnc(-c2ccccc2)[nH]1
InChIInChI=1S/C36H36N10/c1-4-10-28(11-5-1)34-40-25-31(43-34)22-37-16-19-46(20-17-38-23-32-26-41-35(44-32)29-12-6-2-7-13-29)21-18-39-24-33-27-42-36(45-33)30-14-8-3-9-15-30/h1-15,22-27H,16-21H2,(H,40,43)(H,41,44)(H,42,45)/b37-22+,38-23+,39-24+
InChIKeyYWFGXVWZKKYNDP-ZLTZTYTLSA-N
XLogP5.82
TPSA126.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.75
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]ethyl]ethanamine?
The IUPAC name of 2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]ethyl]ethanamine (CID 136897535) is 2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]ethyl]ethanamine.
What is the SMILES notation for 2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]ethyl]ethanamine?
The canonical SMILES for 2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]ethyl]ethanamine is C(=N/CCN(CC/N=C/c1cnc(-c2ccccc2)[nH]1)CC/N=C/c1cnc(-c2ccccc2)[nH]1)\c1cnc(-c2ccccc2)[nH]1.
What is the InChIKey of 2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]ethyl]ethanamine?
The InChIKey is YWFGXVWZKKYNDP-ZLTZTYTLSA-N. The full InChI is InChI=1S/C36H36N10/c1-4-10-28(11-5-1)34-40-25-31(43-34)22-37-16-19-46(20-17-38-23-32-26-41-35(44-32)29-12-6-2-7-13-29)21-18-39-24-33-27-42-36(45-33)30-14-8-3-9-15-30/h1-15,22-27H,16-21H2,(H,40,43)(H,41,44)(H,42,45)/b37-22+,38-23+,39-24+.
What are the key properties of 2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]ethyl]ethanamine?
2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]ethyl]ethanamine has a molecular weight of 608.75 g/mol, XLogP of 5.82, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-5-yl)methylideneamino]ethyl]ethanamine is sourced from PubChem (CID 136897535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).