N'-[N-benzyl-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-3-[3-(3-hydroxyphenyl)phenyl]-N-methylidenebenzenecarboximidamide

C34H29N3O — CID 142294364

About N'-[N-benzyl-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-3-[3-(3-hydroxyphenyl)phenyl]-N-methylidenebenzenecarboximidamide

N'-[N-benzyl-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-3-[3-(3-hydroxyphenyl)phenyl]-N-methylidenebenzenecarboximidamide (PubChem CID 142294364) has the molecular formula C34H29N3O and a molecular weight of 495.63 g/mol. Its IUPAC name is N'-[N-benzyl-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-3-[3-(3-hydroxyphenyl)phenyl]-N-methylidenebenzenecarboximidamide.

Molecular Properties

• Compound Name: N'-[N-benzyl-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-3-[3-(3-hydroxyphenyl)phenyl]-N-methylidenebenzenecarboximidamide
• PubChem CID: 142294364
• Molecular Formula: C34H29N3O
• Molecular Weight: 495.63 g/mol
• Exact Mass: 495.23
• IUPAC Name: N'-[N-benzyl-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-3-[3-(3-hydroxyphenyl)phenyl]-N-methylidenebenzenecarboximidamide
• SMILES: C=C/C=C(C=C)/C(/N=C(\N=C)c1cccc(-c2cccc(-c3cccc(O)c3)c2)c1)=N\Cc1ccccc1
• InChI: InChI=1S/C34H29N3O/c1-4-12-26(5-2)34(36-24-25-13-7-6-8-14-25)37-33(35-3)31-19-10-17-29(22-31)27-15-9-16-28(21-27)30-18-11-20-32(38)23-30/h4-23,38H,1-3,24H2/b26-12+,36-34+,37-33-
• InChIKey: FZOKNOHNUBZCIH-MBIGJALFSA-N
• XLogP: 8.07
• TPSA: 57.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.63
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[N-benzyl-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-3-[3-(3-hydroxyphenyl)phenyl]-N-methylidenebenzenecarboximidamide?

The IUPAC name of N'-[N-benzyl-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-3-[3-(3-hydroxyphenyl)phenyl]-N-methylidenebenzenecarboximidamide (CID 142294364) is N'-[N-benzyl-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-3-[3-(3-hydroxyphenyl)phenyl]-N-methylidenebenzenecarboximidamide.

What is the SMILES notation for N'-[N-benzyl-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-3-[3-(3-hydroxyphenyl)phenyl]-N-methylidenebenzenecarboximidamide?

The canonical SMILES for N'-[N-benzyl-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-3-[3-(3-hydroxyphenyl)phenyl]-N-methylidenebenzenecarboximidamide is C=C/C=C(C=C)/C(/N=C(\N=C)c1cccc(-c2cccc(-c3cccc(O)c3)c2)c1)=N\Cc1ccccc1.

What is the InChIKey of N'-[N-benzyl-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-3-[3-(3-hydroxyphenyl)phenyl]-N-methylidenebenzenecarboximidamide?

The InChIKey is FZOKNOHNUBZCIH-MBIGJALFSA-N. The full InChI is InChI=1S/C34H29N3O/c1-4-12-26(5-2)34(36-24-25-13-7-6-8-14-25)37-33(35-3)31-19-10-17-29(22-31)27-15-9-16-28(21-27)30-18-11-20-32(38)23-30/h4-23,38H,1-3,24H2/b26-12+,36-34+,37-33-.

What are the key properties of N'-[N-benzyl-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-3-[3-(3-hydroxyphenyl)phenyl]-N-methylidenebenzenecarboximidamide?

N'-[N-benzyl-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-3-[3-(3-hydroxyphenyl)phenyl]-N-methylidenebenzenecarboximidamide has a molecular weight of 495.63 g/mol, XLogP of 8.07, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[N-benzyl-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-3-[3-(3-hydroxyphenyl)phenyl]-N-methylidenebenzenecarboximidamide is sourced from PubChem (CID 142294364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).