(3E)-3-[(E)-3-[(Z)-but-1-enyl]-5-methylhept-3-en-2-ylidene]-N-ethenylpyrrol-2-amine

C18H26N2 — CID 126660952

IUPAC(3E)-3-[(E)-3-[(Z)-but-1-enyl]-5-methylhept-3-en-2-ylidene]-N-ethenylpyrrol-2-amine
SMILESC=CNC1=NC=C/C1=C(C)\C(/C=C\CC)=C\C(C)CC
InChIInChI=1S/C18H26N2/c1-6-9-10-16(13-14(4)7-2)15(5)17-11-12-20-18(17)19-8-3/h8-14H,3,6-7H2,1-2,4-5H3,(H,19,20)/b10-9-,16-13+,17-15+
InChIKeyCSDJYJALQXUPAM-FYLFQUTBSA-N
MW270.42 g/mol
LogP4.90
Rot. Bonds6

About (3E)-3-[(E)-3-[(Z)-but-1-enyl]-5-methylhept-3-en-2-ylidene]-N-ethenylpyrrol-2-amine

(3E)-3-[(E)-3-[(Z)-but-1-enyl]-5-methylhept-3-en-2-ylidene]-N-ethenylpyrrol-2-amine (PubChem CID 126660952) has the molecular formula C18H26N2 and a molecular weight of 270.42 g/mol. Its IUPAC name is (3E)-3-[(E)-3-[(Z)-but-1-enyl]-5-methylhept-3-en-2-ylidene]-N-ethenylpyrrol-2-amine.

Molecular Properties

Compound Name(3E)-3-[(E)-3-[(Z)-but-1-enyl]-5-methylhept-3-en-2-ylidene]-N-ethenylpyrrol-2-amine
PubChem CID126660952
Molecular FormulaC18H26N2
Molecular Weight270.42 g/mol
Exact Mass270.21
IUPAC Name(3E)-3-[(E)-3-[(Z)-but-1-enyl]-5-methylhept-3-en-2-ylidene]-N-ethenylpyrrol-2-amine
SMILESC=CNC1=NC=C/C1=C(C)\C(/C=C\CC)=C\C(C)CC
InChIInChI=1S/C18H26N2/c1-6-9-10-16(13-14(4)7-2)15(5)17-11-12-20-18(17)19-8-3/h8-14H,3,6-7H2,1-2,4-5H3,(H,19,20)/b10-9-,16-13+,17-15+
InChIKeyCSDJYJALQXUPAM-FYLFQUTBSA-N
XLogP4.90
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(E)-3-[(Z)-but-1-enyl]-5-methylhept-3-en-2-ylidene]-N-ethenylpyrrol-2-amine?
The IUPAC name of (3E)-3-[(E)-3-[(Z)-but-1-enyl]-5-methylhept-3-en-2-ylidene]-N-ethenylpyrrol-2-amine (CID 126660952) is (3E)-3-[(E)-3-[(Z)-but-1-enyl]-5-methylhept-3-en-2-ylidene]-N-ethenylpyrrol-2-amine.
What is the SMILES notation for (3E)-3-[(E)-3-[(Z)-but-1-enyl]-5-methylhept-3-en-2-ylidene]-N-ethenylpyrrol-2-amine?
The canonical SMILES for (3E)-3-[(E)-3-[(Z)-but-1-enyl]-5-methylhept-3-en-2-ylidene]-N-ethenylpyrrol-2-amine is C=CNC1=NC=C/C1=C(C)\C(/C=C\CC)=C\C(C)CC.
What is the InChIKey of (3E)-3-[(E)-3-[(Z)-but-1-enyl]-5-methylhept-3-en-2-ylidene]-N-ethenylpyrrol-2-amine?
The InChIKey is CSDJYJALQXUPAM-FYLFQUTBSA-N. The full InChI is InChI=1S/C18H26N2/c1-6-9-10-16(13-14(4)7-2)15(5)17-11-12-20-18(17)19-8-3/h8-14H,3,6-7H2,1-2,4-5H3,(H,19,20)/b10-9-,16-13+,17-15+.
What are the key properties of (3E)-3-[(E)-3-[(Z)-but-1-enyl]-5-methylhept-3-en-2-ylidene]-N-ethenylpyrrol-2-amine?
(3E)-3-[(E)-3-[(Z)-but-1-enyl]-5-methylhept-3-en-2-ylidene]-N-ethenylpyrrol-2-amine has a molecular weight of 270.42 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(E)-3-[(Z)-but-1-enyl]-5-methylhept-3-en-2-ylidene]-N-ethenylpyrrol-2-amine is sourced from PubChem (CID 126660952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).