[6-[(3E,5Z)-2-cyclohepta-1,3,6-trien-1-yl-3-methylocta-3,5-dienyl]-2,3-dihydropyrazin-5-yl]methanamine

C21H29N3 — CID 166808997

IUPAC[6-[(3E,5Z)-2-cyclohepta-1,3,6-trien-1-yl-3-methylocta-3,5-dienyl]-2,3-dihydropyrazin-5-yl]methanamine
SMILESCC/C=C\C=C(/C)C(CC1=NCCN=C1CN)C1=CC=CCC=C1
InChIInChI=1S/C21H29N3/c1-3-4-7-10-17(2)19(18-11-8-5-6-9-12-18)15-20-21(16-22)24-14-13-23-20/h4-5,7-12,19H,3,6,13-16,22H2,1-2H3/b7-4-,17-10+
InChIKeyQTZYOKCLGCEPPS-IEZJSQKLSA-N
MW323.48 g/mol
LogP4.20
Rot. Bonds7

About [6-[(3E,5Z)-2-cyclohepta-1,3,6-trien-1-yl-3-methylocta-3,5-dienyl]-2,3-dihydropyrazin-5-yl]methanamine

[6-[(3E,5Z)-2-cyclohepta-1,3,6-trien-1-yl-3-methylocta-3,5-dienyl]-2,3-dihydropyrazin-5-yl]methanamine (PubChem CID 166808997) has the molecular formula C21H29N3 and a molecular weight of 323.48 g/mol. Its IUPAC name is [6-[(3E,5Z)-2-cyclohepta-1,3,6-trien-1-yl-3-methylocta-3,5-dienyl]-2,3-dihydropyrazin-5-yl]methanamine.

Molecular Properties

Compound Name[6-[(3E,5Z)-2-cyclohepta-1,3,6-trien-1-yl-3-methylocta-3,5-dienyl]-2,3-dihydropyrazin-5-yl]methanamine
PubChem CID166808997
Molecular FormulaC21H29N3
Molecular Weight323.48 g/mol
Exact Mass323.24
IUPAC Name[6-[(3E,5Z)-2-cyclohepta-1,3,6-trien-1-yl-3-methylocta-3,5-dienyl]-2,3-dihydropyrazin-5-yl]methanamine
SMILESCC/C=C\C=C(/C)C(CC1=NCCN=C1CN)C1=CC=CCC=C1
InChIInChI=1S/C21H29N3/c1-3-4-7-10-17(2)19(18-11-8-5-6-9-12-18)15-20-21(16-22)24-14-13-23-20/h4-5,7-12,19H,3,6,13-16,22H2,1-2H3/b7-4-,17-10+
InChIKeyQTZYOKCLGCEPPS-IEZJSQKLSA-N
XLogP4.20
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[(3E,5Z)-2-cyclohepta-1,3,6-trien-1-yl-3-methylocta-3,5-dienyl]-2,3-dihydropyrazin-5-yl]methanamine?
The IUPAC name of [6-[(3E,5Z)-2-cyclohepta-1,3,6-trien-1-yl-3-methylocta-3,5-dienyl]-2,3-dihydropyrazin-5-yl]methanamine (CID 166808997) is [6-[(3E,5Z)-2-cyclohepta-1,3,6-trien-1-yl-3-methylocta-3,5-dienyl]-2,3-dihydropyrazin-5-yl]methanamine.
What is the SMILES notation for [6-[(3E,5Z)-2-cyclohepta-1,3,6-trien-1-yl-3-methylocta-3,5-dienyl]-2,3-dihydropyrazin-5-yl]methanamine?
The canonical SMILES for [6-[(3E,5Z)-2-cyclohepta-1,3,6-trien-1-yl-3-methylocta-3,5-dienyl]-2,3-dihydropyrazin-5-yl]methanamine is CC/C=C\C=C(/C)C(CC1=NCCN=C1CN)C1=CC=CCC=C1.
What is the InChIKey of [6-[(3E,5Z)-2-cyclohepta-1,3,6-trien-1-yl-3-methylocta-3,5-dienyl]-2,3-dihydropyrazin-5-yl]methanamine?
The InChIKey is QTZYOKCLGCEPPS-IEZJSQKLSA-N. The full InChI is InChI=1S/C21H29N3/c1-3-4-7-10-17(2)19(18-11-8-5-6-9-12-18)15-20-21(16-22)24-14-13-23-20/h4-5,7-12,19H,3,6,13-16,22H2,1-2H3/b7-4-,17-10+.
What are the key properties of [6-[(3E,5Z)-2-cyclohepta-1,3,6-trien-1-yl-3-methylocta-3,5-dienyl]-2,3-dihydropyrazin-5-yl]methanamine?
[6-[(3E,5Z)-2-cyclohepta-1,3,6-trien-1-yl-3-methylocta-3,5-dienyl]-2,3-dihydropyrazin-5-yl]methanamine has a molecular weight of 323.48 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3E,5Z)-2-cyclohepta-1,3,6-trien-1-yl-3-methylocta-3,5-dienyl]-2,3-dihydropyrazin-5-yl]methanamine is sourced from PubChem (CID 166808997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).