1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyrazin-1-ium

C11H15N2+ — CID 144727127

IUPAC1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyrazin-1-ium
SMILESC=C(C)/C=C\C(=C)[N+]1=CC=NCC1
InChIInChI=1S/C11H15N2/c1-10(2)4-5-11(3)13-8-6-12-7-9-13/h4-6,8H,1,3,7,9H2,2H3/q+1/b5-4-
InChIKeyXTAWXINEUGGQCS-PLNGDYQASA-N
MW175.25 g/mol
LogP1.80
Rot. Bonds3

About 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyrazin-1-ium

1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyrazin-1-ium (PubChem CID 144727127) has the molecular formula C11H15N2+ and a molecular weight of 175.25 g/mol. Its IUPAC name is 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyrazin-1-ium.

Molecular Properties

Compound Name1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyrazin-1-ium
PubChem CID144727127
Molecular FormulaC11H15N2+
Molecular Weight175.25 g/mol
Exact Mass175.12
IUPAC Name1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyrazin-1-ium
SMILESC=C(C)/C=C\C(=C)[N+]1=CC=NCC1
InChIInChI=1S/C11H15N2/c1-10(2)4-5-11(3)13-8-6-12-7-9-13/h4-6,8H,1,3,7,9H2,2H3/q+1/b5-4-
InChIKeyXTAWXINEUGGQCS-PLNGDYQASA-N
XLogP1.80
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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(2E,3Z)-3-prop-2-enylidene-2-propylidenepyridine
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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyrazin-1-ium?
The IUPAC name of 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyrazin-1-ium (CID 144727127) is 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyrazin-1-ium.
What is the SMILES notation for 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyrazin-1-ium?
The canonical SMILES for 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyrazin-1-ium is C=C(C)/C=C\C(=C)[N+]1=CC=NCC1.
What is the InChIKey of 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyrazin-1-ium?
The InChIKey is XTAWXINEUGGQCS-PLNGDYQASA-N. The full InChI is InChI=1S/C11H15N2/c1-10(2)4-5-11(3)13-8-6-12-7-9-13/h4-6,8H,1,3,7,9H2,2H3/q+1/b5-4-.
What are the key properties of 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyrazin-1-ium?
1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyrazin-1-ium has a molecular weight of 175.25 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]-2,3-dihydropyrazin-1-ium is sourced from PubChem (CID 144727127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).