3-[2-(3,5-dicyano-5-isocyano-4-phenylpenta-2,4-dienylidene)-5-phenyl-1,3-benzoxazol-3-yl]propyl-bis(2-hydroxyethyl)-methylazanium

C35H34N5O3+ — CID 72621130

IUPAC3-[2-(3,5-dicyano-5-isocyano-4-phenylpenta-2,4-dienylidene)-5-phenyl-1,3-benzoxazol-3-yl]propyl-bis(2-hydroxyethyl)-methylazanium
SMILES[C-]#[N+]C(C#N)=C(C(C#N)=CC=C1Oc2ccc(-c3ccccc3)cc2N1CCC[N+](C)(CCO)CCO)c1ccccc1
InChIInChI=1S/C35H34N5O3/c1-38-31(26-37)35(28-12-7-4-8-13-28)30(25-36)15-17-34-39(18-9-19-40(2,20-22-41)21-23-42)32-24-29(14-16-33(32)43-34)27-10-5-3-6-11-27/h3-8,10-17,24,41-42H,9,18-23H2,2H3/q+1
InChIKeyPUPBZKRJUOLOPD-UHFFFAOYSA-N
MW572.69 g/mol
LogP5.52
Rot. Bonds12

About 3-[2-(3,5-dicyano-5-isocyano-4-phenylpenta-2,4-dienylidene)-5-phenyl-1,3-benzoxazol-3-yl]propyl-bis(2-hydroxyethyl)-methylazanium

3-[2-(3,5-dicyano-5-isocyano-4-phenylpenta-2,4-dienylidene)-5-phenyl-1,3-benzoxazol-3-yl]propyl-bis(2-hydroxyethyl)-methylazanium (PubChem CID 72621130) has the molecular formula C35H34N5O3+ and a molecular weight of 572.69 g/mol. Its IUPAC name is 3-[2-(3,5-dicyano-5-isocyano-4-phenylpenta-2,4-dienylidene)-5-phenyl-1,3-benzoxazol-3-yl]propyl-bis(2-hydroxyethyl)-methylazanium.

Molecular Properties

Compound Name3-[2-(3,5-dicyano-5-isocyano-4-phenylpenta-2,4-dienylidene)-5-phenyl-1,3-benzoxazol-3-yl]propyl-bis(2-hydroxyethyl)-methylazanium
PubChem CID72621130
Molecular FormulaC35H34N5O3+
Molecular Weight572.69 g/mol
Exact Mass572.27
IUPAC Name3-[2-(3,5-dicyano-5-isocyano-4-phenylpenta-2,4-dienylidene)-5-phenyl-1,3-benzoxazol-3-yl]propyl-bis(2-hydroxyethyl)-methylazanium
SMILES[C-]#[N+]C(C#N)=C(C(C#N)=CC=C1Oc2ccc(-c3ccccc3)cc2N1CCC[N+](C)(CCO)CCO)c1ccccc1
InChIInChI=1S/C35H34N5O3/c1-38-31(26-37)35(28-12-7-4-8-13-28)30(25-36)15-17-34-39(18-9-19-40(2,20-22-41)21-23-42)32-24-29(14-16-33(32)43-34)27-10-5-3-6-11-27/h3-8,10-17,24,41-42H,9,18-23H2,2H3/q+1
InChIKeyPUPBZKRJUOLOPD-UHFFFAOYSA-N
XLogP5.52
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.69
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dicyano-5-isocyano-4-phenylpenta-2,4-dienylidene)-5-phenyl-1,3-benzoxazol-3-yl]propyl-bis(2-hydroxyethyl)-methylazanium?
The IUPAC name of 3-[2-(3,5-dicyano-5-isocyano-4-phenylpenta-2,4-dienylidene)-5-phenyl-1,3-benzoxazol-3-yl]propyl-bis(2-hydroxyethyl)-methylazanium (CID 72621130) is 3-[2-(3,5-dicyano-5-isocyano-4-phenylpenta-2,4-dienylidene)-5-phenyl-1,3-benzoxazol-3-yl]propyl-bis(2-hydroxyethyl)-methylazanium.
What is the SMILES notation for 3-[2-(3,5-dicyano-5-isocyano-4-phenylpenta-2,4-dienylidene)-5-phenyl-1,3-benzoxazol-3-yl]propyl-bis(2-hydroxyethyl)-methylazanium?
The canonical SMILES for 3-[2-(3,5-dicyano-5-isocyano-4-phenylpenta-2,4-dienylidene)-5-phenyl-1,3-benzoxazol-3-yl]propyl-bis(2-hydroxyethyl)-methylazanium is [C-]#[N+]C(C#N)=C(C(C#N)=CC=C1Oc2ccc(-c3ccccc3)cc2N1CCC[N+](C)(CCO)CCO)c1ccccc1.
What is the InChIKey of 3-[2-(3,5-dicyano-5-isocyano-4-phenylpenta-2,4-dienylidene)-5-phenyl-1,3-benzoxazol-3-yl]propyl-bis(2-hydroxyethyl)-methylazanium?
The InChIKey is PUPBZKRJUOLOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N5O3/c1-38-31(26-37)35(28-12-7-4-8-13-28)30(25-36)15-17-34-39(18-9-19-40(2,20-22-41)21-23-42)32-24-29(14-16-33(32)43-34)27-10-5-3-6-11-27/h3-8,10-17,24,41-42H,9,18-23H2,2H3/q+1.
What are the key properties of 3-[2-(3,5-dicyano-5-isocyano-4-phenylpenta-2,4-dienylidene)-5-phenyl-1,3-benzoxazol-3-yl]propyl-bis(2-hydroxyethyl)-methylazanium?
3-[2-(3,5-dicyano-5-isocyano-4-phenylpenta-2,4-dienylidene)-5-phenyl-1,3-benzoxazol-3-yl]propyl-bis(2-hydroxyethyl)-methylazanium has a molecular weight of 572.69 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dicyano-5-isocyano-4-phenylpenta-2,4-dienylidene)-5-phenyl-1,3-benzoxazol-3-yl]propyl-bis(2-hydroxyethyl)-methylazanium is sourced from PubChem (CID 72621130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).