(2E,4Z)-N'-benzyl-N,2-dimethyl-N-(methylideneamino)-6-[2-methyl-3-(2-methyl-3-phenylphenyl)phenyl]hexa-2,4-dienimidamide

C36H37N3 — CID 167210743

IUPAC(2E,4Z)-N'-benzyl-N,2-dimethyl-N-(methylideneamino)-6-[2-methyl-3-(2-methyl-3-phenylphenyl)phenyl]hexa-2,4-dienimidamide
SMILESC=NN(C)C(=N\Cc1ccccc1)/C(C)=C/C=C\Cc1cccc(-c2cccc(-c3ccccc3)c2C)c1C
InChIInChI=1S/C36H37N3/c1-27(36(39(5)37-4)38-26-30-17-8-6-9-18-30)16-12-13-19-31-22-14-24-34(28(31)2)35-25-15-23-33(29(35)3)32-20-10-7-11-21-32/h6-18,20-25H,4,19,26H2,1-3,5H3/b13-12-,27-16+,38-36-
InChIKeyFNICSHFDIKMCEO-YJNUNAFTSA-N
MW511.71 g/mol
LogP8.83
Rot. Bonds9

About (2E,4Z)-N'-benzyl-N,2-dimethyl-N-(methylideneamino)-6-[2-methyl-3-(2-methyl-3-phenylphenyl)phenyl]hexa-2,4-dienimidamide

(2E,4Z)-N'-benzyl-N,2-dimethyl-N-(methylideneamino)-6-[2-methyl-3-(2-methyl-3-phenylphenyl)phenyl]hexa-2,4-dienimidamide (PubChem CID 167210743) has the molecular formula C36H37N3 and a molecular weight of 511.71 g/mol. Its IUPAC name is (2E,4Z)-N'-benzyl-N,2-dimethyl-N-(methylideneamino)-6-[2-methyl-3-(2-methyl-3-phenylphenyl)phenyl]hexa-2,4-dienimidamide.

Molecular Properties

Compound Name(2E,4Z)-N'-benzyl-N,2-dimethyl-N-(methylideneamino)-6-[2-methyl-3-(2-methyl-3-phenylphenyl)phenyl]hexa-2,4-dienimidamide
PubChem CID167210743
Molecular FormulaC36H37N3
Molecular Weight511.71 g/mol
Exact Mass511.30
IUPAC Name(2E,4Z)-N'-benzyl-N,2-dimethyl-N-(methylideneamino)-6-[2-methyl-3-(2-methyl-3-phenylphenyl)phenyl]hexa-2,4-dienimidamide
SMILESC=NN(C)C(=N\Cc1ccccc1)/C(C)=C/C=C\Cc1cccc(-c2cccc(-c3ccccc3)c2C)c1C
InChIInChI=1S/C36H37N3/c1-27(36(39(5)37-4)38-26-30-17-8-6-9-18-30)16-12-13-19-31-22-14-24-34(28(31)2)35-25-15-23-33(29(35)3)32-20-10-7-11-21-32/h6-18,20-25H,4,19,26H2,1-3,5H3/b13-12-,27-16+,38-36-
InChIKeyFNICSHFDIKMCEO-YJNUNAFTSA-N
XLogP8.83
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-N'-benzyl-N,2-dimethyl-N-(methylideneamino)-6-[2-methyl-3-(2-methyl-3-phenylphenyl)phenyl]hexa-2,4-dienimidamide?
The IUPAC name of (2E,4Z)-N'-benzyl-N,2-dimethyl-N-(methylideneamino)-6-[2-methyl-3-(2-methyl-3-phenylphenyl)phenyl]hexa-2,4-dienimidamide (CID 167210743) is (2E,4Z)-N'-benzyl-N,2-dimethyl-N-(methylideneamino)-6-[2-methyl-3-(2-methyl-3-phenylphenyl)phenyl]hexa-2,4-dienimidamide.
What is the SMILES notation for (2E,4Z)-N'-benzyl-N,2-dimethyl-N-(methylideneamino)-6-[2-methyl-3-(2-methyl-3-phenylphenyl)phenyl]hexa-2,4-dienimidamide?
The canonical SMILES for (2E,4Z)-N'-benzyl-N,2-dimethyl-N-(methylideneamino)-6-[2-methyl-3-(2-methyl-3-phenylphenyl)phenyl]hexa-2,4-dienimidamide is C=NN(C)C(=N\Cc1ccccc1)/C(C)=C/C=C\Cc1cccc(-c2cccc(-c3ccccc3)c2C)c1C.
What is the InChIKey of (2E,4Z)-N'-benzyl-N,2-dimethyl-N-(methylideneamino)-6-[2-methyl-3-(2-methyl-3-phenylphenyl)phenyl]hexa-2,4-dienimidamide?
The InChIKey is FNICSHFDIKMCEO-YJNUNAFTSA-N. The full InChI is InChI=1S/C36H37N3/c1-27(36(39(5)37-4)38-26-30-17-8-6-9-18-30)16-12-13-19-31-22-14-24-34(28(31)2)35-25-15-23-33(29(35)3)32-20-10-7-11-21-32/h6-18,20-25H,4,19,26H2,1-3,5H3/b13-12-,27-16+,38-36-.
What are the key properties of (2E,4Z)-N'-benzyl-N,2-dimethyl-N-(methylideneamino)-6-[2-methyl-3-(2-methyl-3-phenylphenyl)phenyl]hexa-2,4-dienimidamide?
(2E,4Z)-N'-benzyl-N,2-dimethyl-N-(methylideneamino)-6-[2-methyl-3-(2-methyl-3-phenylphenyl)phenyl]hexa-2,4-dienimidamide has a molecular weight of 511.71 g/mol, XLogP of 8.83, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-N'-benzyl-N,2-dimethyl-N-(methylideneamino)-6-[2-methyl-3-(2-methyl-3-phenylphenyl)phenyl]hexa-2,4-dienimidamide is sourced from PubChem (CID 167210743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).