N-ethenyl-3,4-dimethyl-1-[(2E)-4-methyl-2-[(Z)-2-methylbut-2-enylidene]-3-methylidenepyrrol-1-yl]pent-3-en-2-imine

C20H28N2 — CID 130349690

IUPACN-ethenyl-3,4-dimethyl-1-[(2E)-4-methyl-2-[(Z)-2-methylbut-2-enylidene]-3-methylidenepyrrol-1-yl]pent-3-en-2-imine
SMILESC=C/N=C(/Cn1cc(C)c(=C)/c1=C\C(C)=C/C)C(C)=C(C)C
InChIInChI=1S/C20H28N2/c1-9-15(5)11-20-18(8)16(6)12-22(20)13-19(21-10-2)17(7)14(3)4/h9-12H,2,8,13H2,1,3-7H3/b15-9-,20-11+,21-19-
InChIKeyWURLRHLAMLUIAN-PEXJGZGASA-N
MW296.46 g/mol
LogP3.89
Rot. Bonds5

About N-ethenyl-3,4-dimethyl-1-[(2E)-4-methyl-2-[(Z)-2-methylbut-2-enylidene]-3-methylidenepyrrol-1-yl]pent-3-en-2-imine

N-ethenyl-3,4-dimethyl-1-[(2E)-4-methyl-2-[(Z)-2-methylbut-2-enylidene]-3-methylidenepyrrol-1-yl]pent-3-en-2-imine (PubChem CID 130349690) has the molecular formula C20H28N2 and a molecular weight of 296.46 g/mol. Its IUPAC name is N-ethenyl-3,4-dimethyl-1-[(2E)-4-methyl-2-[(Z)-2-methylbut-2-enylidene]-3-methylidenepyrrol-1-yl]pent-3-en-2-imine.

Molecular Properties

Compound NameN-ethenyl-3,4-dimethyl-1-[(2E)-4-methyl-2-[(Z)-2-methylbut-2-enylidene]-3-methylidenepyrrol-1-yl]pent-3-en-2-imine
PubChem CID130349690
Molecular FormulaC20H28N2
Molecular Weight296.46 g/mol
Exact Mass296.23
IUPAC NameN-ethenyl-3,4-dimethyl-1-[(2E)-4-methyl-2-[(Z)-2-methylbut-2-enylidene]-3-methylidenepyrrol-1-yl]pent-3-en-2-imine
SMILESC=C/N=C(/Cn1cc(C)c(=C)/c1=C\C(C)=C/C)C(C)=C(C)C
InChIInChI=1S/C20H28N2/c1-9-15(5)11-20-18(8)16(6)12-22(20)13-19(21-10-2)17(7)14(3)4/h9-12H,2,8,13H2,1,3-7H3/b15-9-,20-11+,21-19-
InChIKeyWURLRHLAMLUIAN-PEXJGZGASA-N
XLogP3.89
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethenyl-3,4-dimethyl-1-[(2E)-4-methyl-2-[(Z)-2-methylbut-2-enylidene]-3-methylidenepyrrol-1-yl]pent-3-en-2-imine?
The IUPAC name of N-ethenyl-3,4-dimethyl-1-[(2E)-4-methyl-2-[(Z)-2-methylbut-2-enylidene]-3-methylidenepyrrol-1-yl]pent-3-en-2-imine (CID 130349690) is N-ethenyl-3,4-dimethyl-1-[(2E)-4-methyl-2-[(Z)-2-methylbut-2-enylidene]-3-methylidenepyrrol-1-yl]pent-3-en-2-imine.
What is the SMILES notation for N-ethenyl-3,4-dimethyl-1-[(2E)-4-methyl-2-[(Z)-2-methylbut-2-enylidene]-3-methylidenepyrrol-1-yl]pent-3-en-2-imine?
The canonical SMILES for N-ethenyl-3,4-dimethyl-1-[(2E)-4-methyl-2-[(Z)-2-methylbut-2-enylidene]-3-methylidenepyrrol-1-yl]pent-3-en-2-imine is C=C/N=C(/Cn1cc(C)c(=C)/c1=C\C(C)=C/C)C(C)=C(C)C.
What is the InChIKey of N-ethenyl-3,4-dimethyl-1-[(2E)-4-methyl-2-[(Z)-2-methylbut-2-enylidene]-3-methylidenepyrrol-1-yl]pent-3-en-2-imine?
The InChIKey is WURLRHLAMLUIAN-PEXJGZGASA-N. The full InChI is InChI=1S/C20H28N2/c1-9-15(5)11-20-18(8)16(6)12-22(20)13-19(21-10-2)17(7)14(3)4/h9-12H,2,8,13H2,1,3-7H3/b15-9-,20-11+,21-19-.
What are the key properties of N-ethenyl-3,4-dimethyl-1-[(2E)-4-methyl-2-[(Z)-2-methylbut-2-enylidene]-3-methylidenepyrrol-1-yl]pent-3-en-2-imine?
N-ethenyl-3,4-dimethyl-1-[(2E)-4-methyl-2-[(Z)-2-methylbut-2-enylidene]-3-methylidenepyrrol-1-yl]pent-3-en-2-imine has a molecular weight of 296.46 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethenyl-3,4-dimethyl-1-[(2E)-4-methyl-2-[(Z)-2-methylbut-2-enylidene]-3-methylidenepyrrol-1-yl]pent-3-en-2-imine is sourced from PubChem (CID 130349690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).