2-[5-(4-propylquinolin-2-yl)oxypentylamino]ethanethiol;sulfuric acid

C19H30N2O5S2 — CID 90472477

IUPAC2-[5-(4-propylquinolin-2-yl)oxypentylamino]ethanethiol;sulfuric acid
SMILESCCCc1cc(OCCCCCNCCS)nc2ccccc12.O=S(=O)(O)O
InChIInChI=1S/C19H28N2OS.H2O4S/c1-2-8-16-15-19(21-18-10-5-4-9-17(16)18)22-13-7-3-6-11-20-12-14-23;1-5(2,3)4/h4-5,9-10,15,20,23H,2-3,6-8,11-14H2,1H3;(H2,1,2,3,4)
InChIKeyDWCKTEYMDWBYPJ-UHFFFAOYSA-N
MW430.59 g/mol
LogP3.60
Rot. Bonds11

About 2-[5-(4-propylquinolin-2-yl)oxypentylamino]ethanethiol;sulfuric acid

2-[5-(4-propylquinolin-2-yl)oxypentylamino]ethanethiol;sulfuric acid (PubChem CID 90472477) has the molecular formula C19H30N2O5S2 and a molecular weight of 430.59 g/mol. Its IUPAC name is 2-[5-(4-propylquinolin-2-yl)oxypentylamino]ethanethiol;sulfuric acid.

Molecular Properties

Compound Name2-[5-(4-propylquinolin-2-yl)oxypentylamino]ethanethiol;sulfuric acid
PubChem CID90472477
Molecular FormulaC19H30N2O5S2
Molecular Weight430.59 g/mol
Exact Mass430.16
IUPAC Name2-[5-(4-propylquinolin-2-yl)oxypentylamino]ethanethiol;sulfuric acid
SMILESCCCc1cc(OCCCCCNCCS)nc2ccccc12.O=S(=O)(O)O
InChIInChI=1S/C19H28N2OS.H2O4S/c1-2-8-16-15-19(21-18-10-5-4-9-17(16)18)22-13-7-3-6-11-20-12-14-23;1-5(2,3)4/h4-5,9-10,15,20,23H,2-3,6-8,11-14H2,1H3;(H2,1,2,3,4)
InChIKeyDWCKTEYMDWBYPJ-UHFFFAOYSA-N
XLogP3.60
TPSA108.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-propylquinolin-2-yl)oxypentylamino]ethanethiol;sulfuric acid?
The IUPAC name of 2-[5-(4-propylquinolin-2-yl)oxypentylamino]ethanethiol;sulfuric acid (CID 90472477) is 2-[5-(4-propylquinolin-2-yl)oxypentylamino]ethanethiol;sulfuric acid.
What is the SMILES notation for 2-[5-(4-propylquinolin-2-yl)oxypentylamino]ethanethiol;sulfuric acid?
The canonical SMILES for 2-[5-(4-propylquinolin-2-yl)oxypentylamino]ethanethiol;sulfuric acid is CCCc1cc(OCCCCCNCCS)nc2ccccc12.O=S(=O)(O)O.
What is the InChIKey of 2-[5-(4-propylquinolin-2-yl)oxypentylamino]ethanethiol;sulfuric acid?
The InChIKey is DWCKTEYMDWBYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2OS.H2O4S/c1-2-8-16-15-19(21-18-10-5-4-9-17(16)18)22-13-7-3-6-11-20-12-14-23;1-5(2,3)4/h4-5,9-10,15,20,23H,2-3,6-8,11-14H2,1H3;(H2,1,2,3,4).
What are the key properties of 2-[5-(4-propylquinolin-2-yl)oxypentylamino]ethanethiol;sulfuric acid?
2-[5-(4-propylquinolin-2-yl)oxypentylamino]ethanethiol;sulfuric acid has a molecular weight of 430.59 g/mol, XLogP of 3.60, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-propylquinolin-2-yl)oxypentylamino]ethanethiol;sulfuric acid is sourced from PubChem (CID 90472477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).