1-[(E)-3-(1-adamantyl)prop-2-enyl]-2-[(E)-2-phenylethenyl]pyridin-1-ium

C26H30N+ — CID 177256682

IUPAC1-[(E)-3-(1-adamantyl)prop-2-enyl]-2-[(E)-2-phenylethenyl]pyridin-1-ium
SMILESC(=C/C12CC3CC(CC(C3)C1)C2)\C[n+]1ccccc1/C=C/c1ccccc1
InChIInChI=1S/C26H30N/c1-2-7-21(8-3-1)10-11-25-9-4-5-13-27(25)14-6-12-26-18-22-15-23(19-26)17-24(16-22)20-26/h1-13,22-24H,14-20H2/q+1/b11-10+,12-6+
InChIKeyCMAYYUNQHCVMDP-XTFSJJGVSA-N
MW356.53 g/mol
LogP5.92
Rot. Bonds5

About 1-[(E)-3-(1-adamantyl)prop-2-enyl]-2-[(E)-2-phenylethenyl]pyridin-1-ium

1-[(E)-3-(1-adamantyl)prop-2-enyl]-2-[(E)-2-phenylethenyl]pyridin-1-ium (PubChem CID 177256682) has the molecular formula C26H30N+ and a molecular weight of 356.53 g/mol. Its IUPAC name is 1-[(E)-3-(1-adamantyl)prop-2-enyl]-2-[(E)-2-phenylethenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-[(E)-3-(1-adamantyl)prop-2-enyl]-2-[(E)-2-phenylethenyl]pyridin-1-ium
PubChem CID177256682
Molecular FormulaC26H30N+
Molecular Weight356.53 g/mol
Exact Mass356.24
IUPAC Name1-[(E)-3-(1-adamantyl)prop-2-enyl]-2-[(E)-2-phenylethenyl]pyridin-1-ium
SMILESC(=C/C12CC3CC(CC(C3)C1)C2)\C[n+]1ccccc1/C=C/c1ccccc1
InChIInChI=1S/C26H30N/c1-2-7-21(8-3-1)10-11-25-9-4-5-13-27(25)14-6-12-26-18-22-15-23(19-26)17-24(16-22)20-26/h1-13,22-24H,14-20H2/q+1/b11-10+,12-6+
InChIKeyCMAYYUNQHCVMDP-XTFSJJGVSA-N
XLogP5.92
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.53
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[(E)-3-(1-adamantyl)prop-2-enyl]-2-[(E)-2-phenylethenyl]pyridin-1-ium?
The IUPAC name of 1-[(E)-3-(1-adamantyl)prop-2-enyl]-2-[(E)-2-phenylethenyl]pyridin-1-ium (CID 177256682) is 1-[(E)-3-(1-adamantyl)prop-2-enyl]-2-[(E)-2-phenylethenyl]pyridin-1-ium.
What is the SMILES notation for 1-[(E)-3-(1-adamantyl)prop-2-enyl]-2-[(E)-2-phenylethenyl]pyridin-1-ium?
The canonical SMILES for 1-[(E)-3-(1-adamantyl)prop-2-enyl]-2-[(E)-2-phenylethenyl]pyridin-1-ium is C(=C/C12CC3CC(CC(C3)C1)C2)\C[n+]1ccccc1/C=C/c1ccccc1.
What is the InChIKey of 1-[(E)-3-(1-adamantyl)prop-2-enyl]-2-[(E)-2-phenylethenyl]pyridin-1-ium?
The InChIKey is CMAYYUNQHCVMDP-XTFSJJGVSA-N. The full InChI is InChI=1S/C26H30N/c1-2-7-21(8-3-1)10-11-25-9-4-5-13-27(25)14-6-12-26-18-22-15-23(19-26)17-24(16-22)20-26/h1-13,22-24H,14-20H2/q+1/b11-10+,12-6+.
What are the key properties of 1-[(E)-3-(1-adamantyl)prop-2-enyl]-2-[(E)-2-phenylethenyl]pyridin-1-ium?
1-[(E)-3-(1-adamantyl)prop-2-enyl]-2-[(E)-2-phenylethenyl]pyridin-1-ium has a molecular weight of 356.53 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(1-adamantyl)prop-2-enyl]-2-[(E)-2-phenylethenyl]pyridin-1-ium is sourced from PubChem (CID 177256682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).