7-[(pyridin-1-ium-2-ylamino)-thiophen-2-ylmethyl]quinolin-8-ol

C19H16N3OS+ — CID 3625041

IUPAC7-[(pyridin-1-ium-2-ylamino)-thiophen-2-ylmethyl]quinolin-8-ol
SMILESOc1c(C(Nc2cccc[nH+]2)c2cccs2)ccc2cccnc12
InChIInChI=1S/C19H15N3OS/c23-19-14(9-8-13-5-3-11-21-17(13)19)18(15-6-4-12-24-15)22-16-7-1-2-10-20-16/h1-12,18,23H,(H,20,22)/p+1
InChIKeyICJKSTJCIAGPIS-UHFFFAOYSA-O
MW334.42 g/mol
LogP4.02
Rot. Bonds4

About 7-[(pyridin-1-ium-2-ylamino)-thiophen-2-ylmethyl]quinolin-8-ol

7-[(pyridin-1-ium-2-ylamino)-thiophen-2-ylmethyl]quinolin-8-ol (PubChem CID 3625041) has the molecular formula C19H16N3OS+ and a molecular weight of 334.42 g/mol. Its IUPAC name is 7-[(pyridin-1-ium-2-ylamino)-thiophen-2-ylmethyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[(pyridin-1-ium-2-ylamino)-thiophen-2-ylmethyl]quinolin-8-ol
PubChem CID3625041
Molecular FormulaC19H16N3OS+
Molecular Weight334.42 g/mol
Exact Mass334.10
IUPAC Name7-[(pyridin-1-ium-2-ylamino)-thiophen-2-ylmethyl]quinolin-8-ol
SMILESOc1c(C(Nc2cccc[nH+]2)c2cccs2)ccc2cccnc12
InChIInChI=1S/C19H15N3OS/c23-19-14(9-8-13-5-3-11-21-17(13)19)18(15-6-4-12-24-15)22-16-7-1-2-10-20-16/h1-12,18,23H,(H,20,22)/p+1
InChIKeyICJKSTJCIAGPIS-UHFFFAOYSA-O
XLogP4.02
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 7-[(pyridin-1-ium-2-ylamino)-thiophen-2-ylmethyl]quinolin-8-ol?
The IUPAC name of 7-[(pyridin-1-ium-2-ylamino)-thiophen-2-ylmethyl]quinolin-8-ol (CID 3625041) is 7-[(pyridin-1-ium-2-ylamino)-thiophen-2-ylmethyl]quinolin-8-ol.
What is the SMILES notation for 7-[(pyridin-1-ium-2-ylamino)-thiophen-2-ylmethyl]quinolin-8-ol?
The canonical SMILES for 7-[(pyridin-1-ium-2-ylamino)-thiophen-2-ylmethyl]quinolin-8-ol is Oc1c(C(Nc2cccc[nH+]2)c2cccs2)ccc2cccnc12.
What is the InChIKey of 7-[(pyridin-1-ium-2-ylamino)-thiophen-2-ylmethyl]quinolin-8-ol?
The InChIKey is ICJKSTJCIAGPIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H15N3OS/c23-19-14(9-8-13-5-3-11-21-17(13)19)18(15-6-4-12-24-15)22-16-7-1-2-10-20-16/h1-12,18,23H,(H,20,22)/p+1.
What are the key properties of 7-[(pyridin-1-ium-2-ylamino)-thiophen-2-ylmethyl]quinolin-8-ol?
7-[(pyridin-1-ium-2-ylamino)-thiophen-2-ylmethyl]quinolin-8-ol has a molecular weight of 334.42 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(pyridin-1-ium-2-ylamino)-thiophen-2-ylmethyl]quinolin-8-ol is sourced from PubChem (CID 3625041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).