5-chloro-7-[(4-methylphenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol

C26H28ClN4O+3 — CID 4141172

IUPAC5-chloro-7-[(4-methylphenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol
SMILESCc1ccc(C(c2cc(Cl)c3ccc[nH+]c3c2O)[NH+]2CCN(c3cccc[nH+]3)CC2)cc1
InChIInChI=1S/C26H25ClN4O/c1-18-7-9-19(10-8-18)25(21-17-22(27)20-5-4-12-29-24(20)26(21)32)31-15-13-30(14-16-31)23-6-2-3-11-28-23/h2-12,17,25,32H,13-16H2,1H3/p+3
InChIKeyDNDQEZSOXMZIBM-UHFFFAOYSA-Q
MW447.99 g/mol
LogP2.63
Rot. Bonds4

About 5-chloro-7-[(4-methylphenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol

5-chloro-7-[(4-methylphenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol (PubChem CID 4141172) has the molecular formula C26H28ClN4O+3 and a molecular weight of 447.99 g/mol. Its IUPAC name is 5-chloro-7-[(4-methylphenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol.

Molecular Properties

Compound Name5-chloro-7-[(4-methylphenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol
PubChem CID4141172
Molecular FormulaC26H28ClN4O+3
Molecular Weight447.99 g/mol
Exact Mass447.19
IUPAC Name5-chloro-7-[(4-methylphenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol
SMILESCc1ccc(C(c2cc(Cl)c3ccc[nH+]c3c2O)[NH+]2CCN(c3cccc[nH+]3)CC2)cc1
InChIInChI=1S/C26H25ClN4O/c1-18-7-9-19(10-8-18)25(21-17-22(27)20-5-4-12-29-24(20)26(21)32)31-15-13-30(14-16-31)23-6-2-3-11-28-23/h2-12,17,25,32H,13-16H2,1H3/p+3
InChIKeyDNDQEZSOXMZIBM-UHFFFAOYSA-Q
XLogP2.63
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-[(4-methylphenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol?
The IUPAC name of 5-chloro-7-[(4-methylphenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol (CID 4141172) is 5-chloro-7-[(4-methylphenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol.
What is the SMILES notation for 5-chloro-7-[(4-methylphenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol?
The canonical SMILES for 5-chloro-7-[(4-methylphenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol is Cc1ccc(C(c2cc(Cl)c3ccc[nH+]c3c2O)[NH+]2CCN(c3cccc[nH+]3)CC2)cc1.
What is the InChIKey of 5-chloro-7-[(4-methylphenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol?
The InChIKey is DNDQEZSOXMZIBM-UHFFFAOYSA-Q. The full InChI is InChI=1S/C26H25ClN4O/c1-18-7-9-19(10-8-18)25(21-17-22(27)20-5-4-12-29-24(20)26(21)32)31-15-13-30(14-16-31)23-6-2-3-11-28-23/h2-12,17,25,32H,13-16H2,1H3/p+3.
What are the key properties of 5-chloro-7-[(4-methylphenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol?
5-chloro-7-[(4-methylphenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol has a molecular weight of 447.99 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-[(4-methylphenyl)-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]quinolin-1-ium-8-ol is sourced from PubChem (CID 4141172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).