2-[(E)-2-naphthalen-2-ylethenyl]-[1]benzothiolo[3,2-a]quinolizin-5-ium

C27H18NS+ — CID 11720739

IUPAC2-[(E)-2-naphthalen-2-ylethenyl]-[1]benzothiolo[3,2-a]quinolizin-5-ium
SMILESC(=C/c1cc[n+]2ccc3sc4ccccc4c3c2c1)\c1ccc2ccccc2c1
InChIInChI=1S/C27H18NS/c1-2-6-22-17-19(11-12-21(22)5-1)9-10-20-13-15-28-16-14-26-27(24(28)18-20)23-7-3-4-8-25(23)29-26/h1-18H/q+1/b10-9+
InChIKeyUISCLMRCXWLGMA-MDZDMXLPSA-N
MW388.52 g/mol
LogP7.12
Rot. Bonds2

About 2-[(E)-2-naphthalen-2-ylethenyl]-[1]benzothiolo[3,2-a]quinolizin-5-ium

2-[(E)-2-naphthalen-2-ylethenyl]-[1]benzothiolo[3,2-a]quinolizin-5-ium (PubChem CID 11720739) has the molecular formula C27H18NS+ and a molecular weight of 388.52 g/mol. Its IUPAC name is 2-[(E)-2-naphthalen-2-ylethenyl]-[1]benzothiolo[3,2-a]quinolizin-5-ium.

Molecular Properties

Compound Name2-[(E)-2-naphthalen-2-ylethenyl]-[1]benzothiolo[3,2-a]quinolizin-5-ium
PubChem CID11720739
Molecular FormulaC27H18NS+
Molecular Weight388.52 g/mol
Exact Mass388.12
IUPAC Name2-[(E)-2-naphthalen-2-ylethenyl]-[1]benzothiolo[3,2-a]quinolizin-5-ium
SMILESC(=C/c1cc[n+]2ccc3sc4ccccc4c3c2c1)\c1ccc2ccccc2c1
InChIInChI=1S/C27H18NS/c1-2-6-22-17-19(11-12-21(22)5-1)9-10-20-13-15-28-16-14-26-27(24(28)18-20)23-7-3-4-8-25(23)29-26/h1-18H/q+1/b10-9+
InChIKeyUISCLMRCXWLGMA-MDZDMXLPSA-N
XLogP7.12
TPSA4.10 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.52
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(E)-2-naphthalen-2-ylethenyl]-[1]benzothiolo[3,2-a]quinolizin-5-ium with MolForge

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Related Compounds

3-methyl-2-[(E)-2-naphthalen-2-ylethenyl]-1,3-benzothiazol-3-ium
CID 101000409
2-[(E)-2-[4-[(E)-2-anthracen-2-ylethenyl]phenyl]ethenyl]anthracene;2-[(E)-2-[4-[(E)-2-dibenzothiophen-2-ylethenyl]phenyl]ethenyl]dibenzothiophene
CID 143526425
2-[(E)-2-[4-[(E)-2-naphthalen-2-ylethenyl]phenyl]ethenyl]naphthalene
CID 20801533
2-[4-[(E)-2-naphthalen-2-ylethenyl]pyridin-1-ium-1-yl]ethanamine
CID 23757809
2-[(Z)-2-anthracen-2-ylethenyl]anthracene
CID 101144533
2-[2-[4-(2-tetracen-2-ylethenyl)phenyl]ethenyl]tetracene
CID 76589902
6-[(E)-2-[6-(dinaphthalen-2-ylamino)naphthalen-2-yl]ethenyl]-N,N-dinaphthalen-2-ylnaphthalen-2-amine
CID 58667641
trimethyl-[3-[4-[(E)-2-naphthalen-2-ylethenyl]pyridin-1-ium-1-yl]propyl]azanium dibromide
CID 6446702
3-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzothiole
CID 122415548
10-thiaheptacyclo[15.12.0.02,14.03,11.04,9.018,23.024,29]nonacosa-1(17),2(14),3(11),4,6,8,12,15,18,20,22,24,26,28-tetradecaene
CID 13409695
2-[2-(3-fluorophenyl)ethenyl]naphthalene
CID 68615723
2-[(E)-2-(4-tert-butylphenyl)ethenyl]naphthalene
CID 14597022

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-naphthalen-2-ylethenyl]-[1]benzothiolo[3,2-a]quinolizin-5-ium?
The IUPAC name of 2-[(E)-2-naphthalen-2-ylethenyl]-[1]benzothiolo[3,2-a]quinolizin-5-ium (CID 11720739) is 2-[(E)-2-naphthalen-2-ylethenyl]-[1]benzothiolo[3,2-a]quinolizin-5-ium.
What is the SMILES notation for 2-[(E)-2-naphthalen-2-ylethenyl]-[1]benzothiolo[3,2-a]quinolizin-5-ium?
The canonical SMILES for 2-[(E)-2-naphthalen-2-ylethenyl]-[1]benzothiolo[3,2-a]quinolizin-5-ium is C(=C/c1cc[n+]2ccc3sc4ccccc4c3c2c1)\c1ccc2ccccc2c1.
What is the InChIKey of 2-[(E)-2-naphthalen-2-ylethenyl]-[1]benzothiolo[3,2-a]quinolizin-5-ium?
The InChIKey is UISCLMRCXWLGMA-MDZDMXLPSA-N. The full InChI is InChI=1S/C27H18NS/c1-2-6-22-17-19(11-12-21(22)5-1)9-10-20-13-15-28-16-14-26-27(24(28)18-20)23-7-3-4-8-25(23)29-26/h1-18H/q+1/b10-9+.
What are the key properties of 2-[(E)-2-naphthalen-2-ylethenyl]-[1]benzothiolo[3,2-a]quinolizin-5-ium?
2-[(E)-2-naphthalen-2-ylethenyl]-[1]benzothiolo[3,2-a]quinolizin-5-ium has a molecular weight of 388.52 g/mol, XLogP of 7.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-naphthalen-2-ylethenyl]-[1]benzothiolo[3,2-a]quinolizin-5-ium is sourced from PubChem (CID 11720739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).