N'-ethenyl-2-methyl-N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzenecarboximidamide;1-methyl-2-[(Z)-prop-1-enyl]benzene

C28H34N2 — CID 166131614

IUPACN'-ethenyl-2-methyl-N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzenecarboximidamide;1-methyl-2-[(Z)-prop-1-enyl]benzene
SMILESC/C=C\c1ccccc1C.C=C/N=C(/NC(/C=C\C(=C)C)=C/C)c1ccccc1C
InChIInChI=1S/C18H22N2.C10H12/c1-6-16(13-12-14(3)4)20-18(19-7-2)17-11-9-8-10-15(17)5;1-3-6-10-8-5-4-7-9(10)2/h6-13H,2-3H2,1,4-5H3,(H,19,20);3-8H,1-2H3/b13-12-,16-6+;6-3-
InChIKeyJEFGGQULDZFXHG-LQPJACEYSA-N
MW398.59 g/mol
LogP7.54
Rot. Bonds6

About N'-ethenyl-2-methyl-N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzenecarboximidamide;1-methyl-2-[(Z)-prop-1-enyl]benzene

N'-ethenyl-2-methyl-N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzenecarboximidamide;1-methyl-2-[(Z)-prop-1-enyl]benzene (PubChem CID 166131614) has the molecular formula C28H34N2 and a molecular weight of 398.59 g/mol. Its IUPAC name is N'-ethenyl-2-methyl-N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzenecarboximidamide;1-methyl-2-[(Z)-prop-1-enyl]benzene.

Molecular Properties

Compound NameN'-ethenyl-2-methyl-N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzenecarboximidamide;1-methyl-2-[(Z)-prop-1-enyl]benzene
PubChem CID166131614
Molecular FormulaC28H34N2
Molecular Weight398.59 g/mol
Exact Mass398.27
IUPAC NameN'-ethenyl-2-methyl-N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzenecarboximidamide;1-methyl-2-[(Z)-prop-1-enyl]benzene
SMILESC/C=C\c1ccccc1C.C=C/N=C(/NC(/C=C\C(=C)C)=C/C)c1ccccc1C
InChIInChI=1S/C18H22N2.C10H12/c1-6-16(13-12-14(3)4)20-18(19-7-2)17-11-9-8-10-15(17)5;1-3-6-10-8-5-4-7-9(10)2/h6-13H,2-3H2,1,4-5H3,(H,19,20);3-8H,1-2H3/b13-12-,16-6+;6-3-
InChIKeyJEFGGQULDZFXHG-LQPJACEYSA-N
XLogP7.54
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of N'-ethenyl-2-methyl-N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzenecarboximidamide;1-methyl-2-[(Z)-prop-1-enyl]benzene?
The IUPAC name of N'-ethenyl-2-methyl-N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzenecarboximidamide;1-methyl-2-[(Z)-prop-1-enyl]benzene (CID 166131614) is N'-ethenyl-2-methyl-N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzenecarboximidamide;1-methyl-2-[(Z)-prop-1-enyl]benzene.
What is the SMILES notation for N'-ethenyl-2-methyl-N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzenecarboximidamide;1-methyl-2-[(Z)-prop-1-enyl]benzene?
The canonical SMILES for N'-ethenyl-2-methyl-N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzenecarboximidamide;1-methyl-2-[(Z)-prop-1-enyl]benzene is C/C=C\c1ccccc1C.C=C/N=C(/NC(/C=C\C(=C)C)=C/C)c1ccccc1C.
What is the InChIKey of N'-ethenyl-2-methyl-N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzenecarboximidamide;1-methyl-2-[(Z)-prop-1-enyl]benzene?
The InChIKey is JEFGGQULDZFXHG-LQPJACEYSA-N. The full InChI is InChI=1S/C18H22N2.C10H12/c1-6-16(13-12-14(3)4)20-18(19-7-2)17-11-9-8-10-15(17)5;1-3-6-10-8-5-4-7-9(10)2/h6-13H,2-3H2,1,4-5H3,(H,19,20);3-8H,1-2H3/b13-12-,16-6+;6-3-.
What are the key properties of N'-ethenyl-2-methyl-N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzenecarboximidamide;1-methyl-2-[(Z)-prop-1-enyl]benzene?
N'-ethenyl-2-methyl-N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzenecarboximidamide;1-methyl-2-[(Z)-prop-1-enyl]benzene has a molecular weight of 398.59 g/mol, XLogP of 7.54, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethenyl-2-methyl-N-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]benzenecarboximidamide;1-methyl-2-[(Z)-prop-1-enyl]benzene is sourced from PubChem (CID 166131614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).