1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium

C17H27N2+ — CID 137484214

IUPAC1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
SMILESC=C/C=C\C=C(/C)CN1CCC[N+]2=C1CCCCC2
InChIInChI=1S/C17H27N2/c1-3-4-6-10-16(2)15-19-14-9-13-18-12-8-5-7-11-17(18)19/h3-4,6,10H,1,5,7-9,11-15H2,2H3/q+1/b6-4-,16-10+
InChIKeyGWYNPXJPOOOSIJ-OGTPZPDLSA-N
MW259.42 g/mol
LogP3.37
Rot. Bonds4

About 1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium

1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium (PubChem CID 137484214) has the molecular formula C17H27N2+ and a molecular weight of 259.42 g/mol. Its IUPAC name is 1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium.

Molecular Properties

Compound Name1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
PubChem CID137484214
Molecular FormulaC17H27N2+
Molecular Weight259.42 g/mol
Exact Mass259.22
IUPAC Name1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium
SMILESC=C/C=C\C=C(/C)CN1CCC[N+]2=C1CCCCC2
InChIInChI=1S/C17H27N2/c1-3-4-6-10-16(2)15-19-14-9-13-18-12-8-5-7-11-17(18)19/h3-4,6,10H,1,5,7-9,11-15H2,2H3/q+1/b6-4-,16-10+
InChIKeyGWYNPXJPOOOSIJ-OGTPZPDLSA-N
XLogP3.37
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 53.37
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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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
The IUPAC name of 1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium (CID 137484214) is 1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium.
What is the SMILES notation for 1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
The canonical SMILES for 1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium is C=C/C=C\C=C(/C)CN1CCC[N+]2=C1CCCCC2.
What is the InChIKey of 1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
The InChIKey is GWYNPXJPOOOSIJ-OGTPZPDLSA-N. The full InChI is InChI=1S/C17H27N2/c1-3-4-6-10-16(2)15-19-14-9-13-18-12-8-5-7-11-17(18)19/h3-4,6,10H,1,5,7-9,11-15H2,2H3/q+1/b6-4-,16-10+.
What are the key properties of 1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium?
1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium has a molecular weight of 259.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepin-5-ium is sourced from PubChem (CID 137484214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).