9-butyl-7,8-dithiophen-2-ylpyreno[1,2-c]pyridin-9-ium

C31H24NS2+ — CID 167527248

IUPAC9-butyl-7,8-dithiophen-2-ylpyreno[1,2-c]pyridin-9-ium
SMILESCCCC[n+]1cc2c(cc3ccc4cccc5ccc2c3c45)c(-c2cccs2)c1-c1cccs1
InChIInChI=1S/C31H24NS2/c1-2-3-15-32-19-25-23-14-13-21-8-4-7-20-11-12-22(29(23)28(20)21)18-24(25)30(26-9-5-16-33-26)31(32)27-10-6-17-34-27/h4-14,16-19H,2-3,15H2,1H3/q+1
InChIKeyKUNSDIFWNKMQAS-UHFFFAOYSA-N
MW474.67 g/mol
LogP9.28
Rot. Bonds5

About 9-butyl-7,8-dithiophen-2-ylpyreno[1,2-c]pyridin-9-ium

9-butyl-7,8-dithiophen-2-ylpyreno[1,2-c]pyridin-9-ium (PubChem CID 167527248) has the molecular formula C31H24NS2+ and a molecular weight of 474.67 g/mol. Its IUPAC name is 9-butyl-7,8-dithiophen-2-ylpyreno[1,2-c]pyridin-9-ium.

Molecular Properties

Compound Name9-butyl-7,8-dithiophen-2-ylpyreno[1,2-c]pyridin-9-ium
PubChem CID167527248
Molecular FormulaC31H24NS2+
Molecular Weight474.67 g/mol
Exact Mass474.13
IUPAC Name9-butyl-7,8-dithiophen-2-ylpyreno[1,2-c]pyridin-9-ium
SMILESCCCC[n+]1cc2c(cc3ccc4cccc5ccc2c3c45)c(-c2cccs2)c1-c1cccs1
InChIInChI=1S/C31H24NS2/c1-2-3-15-32-19-25-23-14-13-21-8-4-7-20-11-12-22(29(23)28(20)21)18-24(25)30(26-9-5-16-33-26)31(32)27-10-6-17-34-27/h4-14,16-19H,2-3,15H2,1H3/q+1
InChIKeyKUNSDIFWNKMQAS-UHFFFAOYSA-N
XLogP9.28
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.67
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_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 9-butyl-7,8-dithiophen-2-ylpyreno[1,2-c]pyridin-9-ium?
The IUPAC name of 9-butyl-7,8-dithiophen-2-ylpyreno[1,2-c]pyridin-9-ium (CID 167527248) is 9-butyl-7,8-dithiophen-2-ylpyreno[1,2-c]pyridin-9-ium.
What is the SMILES notation for 9-butyl-7,8-dithiophen-2-ylpyreno[1,2-c]pyridin-9-ium?
The canonical SMILES for 9-butyl-7,8-dithiophen-2-ylpyreno[1,2-c]pyridin-9-ium is CCCC[n+]1cc2c(cc3ccc4cccc5ccc2c3c45)c(-c2cccs2)c1-c1cccs1.
What is the InChIKey of 9-butyl-7,8-dithiophen-2-ylpyreno[1,2-c]pyridin-9-ium?
The InChIKey is KUNSDIFWNKMQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24NS2/c1-2-3-15-32-19-25-23-14-13-21-8-4-7-20-11-12-22(29(23)28(20)21)18-24(25)30(26-9-5-16-33-26)31(32)27-10-6-17-34-27/h4-14,16-19H,2-3,15H2,1H3/q+1.
What are the key properties of 9-butyl-7,8-dithiophen-2-ylpyreno[1,2-c]pyridin-9-ium?
9-butyl-7,8-dithiophen-2-ylpyreno[1,2-c]pyridin-9-ium has a molecular weight of 474.67 g/mol, XLogP of 9.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-7,8-dithiophen-2-ylpyreno[1,2-c]pyridin-9-ium is sourced from PubChem (CID 167527248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).