4-[(E)-2-thiophen-2-ylethenyl]benzo[a]quinolizin-5-ium perchlorate

C19H14ClNO4S — CID 11143574

IUPAC4-[(E)-2-thiophen-2-ylethenyl]benzo[a]quinolizin-5-ium perchlorate
SMILESC(=C/c1cccc2c3ccccc3cc[n+]12)\c1cccs1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H14NS.ClHO4/c1-2-8-18-15(5-1)12-13-20-16(6-3-9-19(18)20)10-11-17-7-4-14-21-17;2-1(3,4)5/h1-14H;(H,2,3,4,5)/q+1;/p-1/b11-10+;
InChIKeySTWSYKJAOBJWGH-ASTDGNLGSA-M
MW387.84 g/mol
LogP0.05
Rot. Bonds2

About 4-[(E)-2-thiophen-2-ylethenyl]benzo[a]quinolizin-5-ium perchlorate

4-[(E)-2-thiophen-2-ylethenyl]benzo[a]quinolizin-5-ium perchlorate (PubChem CID 11143574) has the molecular formula C19H14ClNO4S and a molecular weight of 387.84 g/mol. Its IUPAC name is 4-[(E)-2-thiophen-2-ylethenyl]benzo[a]quinolizin-5-ium perchlorate.

Molecular Properties

Compound Name4-[(E)-2-thiophen-2-ylethenyl]benzo[a]quinolizin-5-ium perchlorate
PubChem CID11143574
Molecular FormulaC19H14ClNO4S
Molecular Weight387.84 g/mol
Exact Mass387.03
IUPAC Name4-[(E)-2-thiophen-2-ylethenyl]benzo[a]quinolizin-5-ium perchlorate
SMILESC(=C/c1cccc2c3ccccc3cc[n+]12)\c1cccs1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H14NS.ClHO4/c1-2-8-18-15(5-1)12-13-20-16(6-3-9-19(18)20)10-11-17-7-4-14-21-17;2-1(3,4)5/h1-14H;(H,2,3,4,5)/q+1;/p-1/b11-10+;
InChIKeySTWSYKJAOBJWGH-ASTDGNLGSA-M
XLogP0.05
TPSA96.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-thiophen-2-ylethenyl]benzo[a]quinolizin-5-ium perchlorate?
The IUPAC name of 4-[(E)-2-thiophen-2-ylethenyl]benzo[a]quinolizin-5-ium perchlorate (CID 11143574) is 4-[(E)-2-thiophen-2-ylethenyl]benzo[a]quinolizin-5-ium perchlorate.
What is the SMILES notation for 4-[(E)-2-thiophen-2-ylethenyl]benzo[a]quinolizin-5-ium perchlorate?
The canonical SMILES for 4-[(E)-2-thiophen-2-ylethenyl]benzo[a]quinolizin-5-ium perchlorate is C(=C/c1cccc2c3ccccc3cc[n+]12)\c1cccs1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-[(E)-2-thiophen-2-ylethenyl]benzo[a]quinolizin-5-ium perchlorate?
The InChIKey is STWSYKJAOBJWGH-ASTDGNLGSA-M. The full InChI is InChI=1S/C19H14NS.ClHO4/c1-2-8-18-15(5-1)12-13-20-16(6-3-9-19(18)20)10-11-17-7-4-14-21-17;2-1(3,4)5/h1-14H;(H,2,3,4,5)/q+1;/p-1/b11-10+;.
What are the key properties of 4-[(E)-2-thiophen-2-ylethenyl]benzo[a]quinolizin-5-ium perchlorate?
4-[(E)-2-thiophen-2-ylethenyl]benzo[a]quinolizin-5-ium perchlorate has a molecular weight of 387.84 g/mol, XLogP of 0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-thiophen-2-ylethenyl]benzo[a]quinolizin-5-ium perchlorate is sourced from PubChem (CID 11143574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).