2-[[1-methyl-2-(4-methylpiperazin-1-yl)quinolin-1-ium-4-yl]methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene

C26H29N4S+ — CID 163561903

IUPAC2-[[1-methyl-2-(4-methylpiperazin-1-yl)quinolin-1-ium-4-yl]methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
SMILESCN1CCN(c2cc(C=C3Sc4cccc5c4N3CCC5)c3ccccc3[n+]2C)CC1
InChIInChI=1S/C26H29N4S/c1-27-13-15-29(16-14-27)24-17-20(21-9-3-4-10-22(21)28(24)2)18-25-30-12-6-8-19-7-5-11-23(31-25)26(19)30/h3-5,7,9-11,17-18H,6,8,12-16H2,1-2H3/q+1
InChIKeyFRXNJBSDQCYYMA-UHFFFAOYSA-N
MW429.61 g/mol
LogP4.27
Rot. Bonds2

About 2-[[1-methyl-2-(4-methylpiperazin-1-yl)quinolin-1-ium-4-yl]methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene

2-[[1-methyl-2-(4-methylpiperazin-1-yl)quinolin-1-ium-4-yl]methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene (PubChem CID 163561903) has the molecular formula C26H29N4S+ and a molecular weight of 429.61 g/mol. Its IUPAC name is 2-[[1-methyl-2-(4-methylpiperazin-1-yl)quinolin-1-ium-4-yl]methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene.

Molecular Properties

Compound Name2-[[1-methyl-2-(4-methylpiperazin-1-yl)quinolin-1-ium-4-yl]methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
PubChem CID163561903
Molecular FormulaC26H29N4S+
Molecular Weight429.61 g/mol
Exact Mass429.21
IUPAC Name2-[[1-methyl-2-(4-methylpiperazin-1-yl)quinolin-1-ium-4-yl]methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
SMILESCN1CCN(c2cc(C=C3Sc4cccc5c4N3CCC5)c3ccccc3[n+]2C)CC1
InChIInChI=1S/C26H29N4S/c1-27-13-15-29(16-14-27)24-17-20(21-9-3-4-10-22(21)28(24)2)18-25-30-12-6-8-19-7-5-11-23(31-25)26(19)30/h3-5,7,9-11,17-18H,6,8,12-16H2,1-2H3/q+1
InChIKeyFRXNJBSDQCYYMA-UHFFFAOYSA-N
XLogP4.27
TPSA13.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-methyl-2-(4-methylpiperazin-1-yl)quinolin-1-ium-4-yl]methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?
The IUPAC name of 2-[[1-methyl-2-(4-methylpiperazin-1-yl)quinolin-1-ium-4-yl]methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene (CID 163561903) is 2-[[1-methyl-2-(4-methylpiperazin-1-yl)quinolin-1-ium-4-yl]methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene.
What is the SMILES notation for 2-[[1-methyl-2-(4-methylpiperazin-1-yl)quinolin-1-ium-4-yl]methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?
The canonical SMILES for 2-[[1-methyl-2-(4-methylpiperazin-1-yl)quinolin-1-ium-4-yl]methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene is CN1CCN(c2cc(C=C3Sc4cccc5c4N3CCC5)c3ccccc3[n+]2C)CC1.
What is the InChIKey of 2-[[1-methyl-2-(4-methylpiperazin-1-yl)quinolin-1-ium-4-yl]methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?
The InChIKey is FRXNJBSDQCYYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N4S/c1-27-13-15-29(16-14-27)24-17-20(21-9-3-4-10-22(21)28(24)2)18-25-30-12-6-8-19-7-5-11-23(31-25)26(19)30/h3-5,7,9-11,17-18H,6,8,12-16H2,1-2H3/q+1.
What are the key properties of 2-[[1-methyl-2-(4-methylpiperazin-1-yl)quinolin-1-ium-4-yl]methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?
2-[[1-methyl-2-(4-methylpiperazin-1-yl)quinolin-1-ium-4-yl]methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene has a molecular weight of 429.61 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-methyl-2-(4-methylpiperazin-1-yl)quinolin-1-ium-4-yl]methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene is sourced from PubChem (CID 163561903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).