(4E,5E)-2-(2,2-dimethylpropyl)-4,5-di(ethylidene)-1-methyl-3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]imidazolidine

C21H34N2 — CID 144572772

IUPAC(4E,5E)-2-(2,2-dimethylpropyl)-4,5-di(ethylidene)-1-methyl-3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]imidazolidine
SMILESC/C=C1C(=C/C)\N(CC2=CC=CCC2C)C(CC(C)(C)C)N\1C
InChIInChI=1S/C21H34N2/c1-8-18-19(9-2)23(15-17-13-11-10-12-16(17)3)20(22(18)7)14-21(4,5)6/h8-11,13,16,20H,12,14-15H2,1-7H3/b18-8+,19-9+
InChIKeyRISXXZIKQWXWKS-GCBPPVMSSA-N
MW314.52 g/mol
LogP5.33
Rot. Bonds3

About (4E,5E)-2-(2,2-dimethylpropyl)-4,5-di(ethylidene)-1-methyl-3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]imidazolidine

(4E,5E)-2-(2,2-dimethylpropyl)-4,5-di(ethylidene)-1-methyl-3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]imidazolidine (PubChem CID 144572772) has the molecular formula C21H34N2 and a molecular weight of 314.52 g/mol. Its IUPAC name is (4E,5E)-2-(2,2-dimethylpropyl)-4,5-di(ethylidene)-1-methyl-3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]imidazolidine.

Molecular Properties

Compound Name(4E,5E)-2-(2,2-dimethylpropyl)-4,5-di(ethylidene)-1-methyl-3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]imidazolidine
PubChem CID144572772
Molecular FormulaC21H34N2
Molecular Weight314.52 g/mol
Exact Mass314.27
IUPAC Name(4E,5E)-2-(2,2-dimethylpropyl)-4,5-di(ethylidene)-1-methyl-3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]imidazolidine
SMILESC/C=C1C(=C/C)\N(CC2=CC=CCC2C)C(CC(C)(C)C)N\1C
InChIInChI=1S/C21H34N2/c1-8-18-19(9-2)23(15-17-13-11-10-12-16(17)3)20(22(18)7)14-21(4,5)6/h8-11,13,16,20H,12,14-15H2,1-7H3/b18-8+,19-9+
InChIKeyRISXXZIKQWXWKS-GCBPPVMSSA-N
XLogP5.33
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.52
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4E,5E)-2-(2,2-dimethylpropyl)-4,5-di(ethylidene)-1-methyl-3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]imidazolidine?
The IUPAC name of (4E,5E)-2-(2,2-dimethylpropyl)-4,5-di(ethylidene)-1-methyl-3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]imidazolidine (CID 144572772) is (4E,5E)-2-(2,2-dimethylpropyl)-4,5-di(ethylidene)-1-methyl-3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]imidazolidine.
What is the SMILES notation for (4E,5E)-2-(2,2-dimethylpropyl)-4,5-di(ethylidene)-1-methyl-3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]imidazolidine?
The canonical SMILES for (4E,5E)-2-(2,2-dimethylpropyl)-4,5-di(ethylidene)-1-methyl-3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]imidazolidine is C/C=C1C(=C/C)\N(CC2=CC=CCC2C)C(CC(C)(C)C)N\1C.
What is the InChIKey of (4E,5E)-2-(2,2-dimethylpropyl)-4,5-di(ethylidene)-1-methyl-3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]imidazolidine?
The InChIKey is RISXXZIKQWXWKS-GCBPPVMSSA-N. The full InChI is InChI=1S/C21H34N2/c1-8-18-19(9-2)23(15-17-13-11-10-12-16(17)3)20(22(18)7)14-21(4,5)6/h8-11,13,16,20H,12,14-15H2,1-7H3/b18-8+,19-9+.
What are the key properties of (4E,5E)-2-(2,2-dimethylpropyl)-4,5-di(ethylidene)-1-methyl-3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]imidazolidine?
(4E,5E)-2-(2,2-dimethylpropyl)-4,5-di(ethylidene)-1-methyl-3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]imidazolidine has a molecular weight of 314.52 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5E)-2-(2,2-dimethylpropyl)-4,5-di(ethylidene)-1-methyl-3-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]imidazolidine is sourced from PubChem (CID 144572772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).