N-(2-hydroxysulfonothioyloxyethyl)-5-(4-propylquinolin-2-yl)oxypentan-1-amine

C19H28N2O4S2 — CID 21139431

IUPACN-(2-hydroxysulfonothioyloxyethyl)-5-(4-propylquinolin-2-yl)oxypentan-1-amine
SMILESCCCc1cc(OCCCCCNCCOS(=O)(O)=S)nc2ccccc12
InChIInChI=1S/C19H28N2O4S2/c1-2-8-16-15-19(21-18-10-5-4-9-17(16)18)24-13-7-3-6-11-20-12-14-25-27(22,23)26/h4-5,9-10,15,20H,2-3,6-8,11-14H2,1H3,(H,22,23,26)
InChIKeyPVXVGENMKLYLKS-UHFFFAOYSA-N
MW412.58 g/mol
LogP3.48
Rot. Bonds13

About N-(2-hydroxysulfonothioyloxyethyl)-5-(4-propylquinolin-2-yl)oxypentan-1-amine

N-(2-hydroxysulfonothioyloxyethyl)-5-(4-propylquinolin-2-yl)oxypentan-1-amine (PubChem CID 21139431) has the molecular formula C19H28N2O4S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is N-(2-hydroxysulfonothioyloxyethyl)-5-(4-propylquinolin-2-yl)oxypentan-1-amine.

Molecular Properties

Compound NameN-(2-hydroxysulfonothioyloxyethyl)-5-(4-propylquinolin-2-yl)oxypentan-1-amine
PubChem CID21139431
Molecular FormulaC19H28N2O4S2
Molecular Weight412.58 g/mol
Exact Mass412.15
IUPAC NameN-(2-hydroxysulfonothioyloxyethyl)-5-(4-propylquinolin-2-yl)oxypentan-1-amine
SMILESCCCc1cc(OCCCCCNCCOS(=O)(O)=S)nc2ccccc12
InChIInChI=1S/C19H28N2O4S2/c1-2-8-16-15-19(21-18-10-5-4-9-17(16)18)24-13-7-3-6-11-20-12-14-25-27(22,23)26/h4-5,9-10,15,20H,2-3,6-8,11-14H2,1H3,(H,22,23,26)
InChIKeyPVXVGENMKLYLKS-UHFFFAOYSA-N
XLogP3.48
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(4-propylquinolin-2-yl)oxypentylamino]ethanethiol;sulfuric acid
CID 90472477
N-[(2-hexoxyquinolin-4-yl)methyl]ethanamine
CID 63489674
3-(6-chloro-4-methylquinolin-2-yl)oxy-N-(2-hydroxysulfonothioyloxyethyl)propan-1-amine
CID 21139403
N-[[2-[2-(dimethylamino)ethoxy]quinolin-4-yl]methyl]propan-1-amine
CID 62296307
2-pentoxyquinoline-4-carbonyl chloride
CID 10423651
[2-(3-methoxypropoxy)quinolin-4-yl]methanol
CID 59177432
N-[2-(dimethylamino)ethyl]-2-hexoxyquinoline-4-carboxamide
CID 156634614
2-octoxyquinoline-4-carbonitrile
CID 63885669
N-(2-aminoethyl)-2-butoxyquinoline-4-carboxamide;ethane
CID 143047297
N-propyl-6-quinolin-3-yloxyhexan-1-amine
CID 107387874
N-[[2-(2,2-difluoroethoxy)quinolin-4-yl]methyl]propan-1-amine
CID 82005872
N-(2-quinoxalin-2-yloxyethyl)propan-1-amine
CID 55063856

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxysulfonothioyloxyethyl)-5-(4-propylquinolin-2-yl)oxypentan-1-amine?
The IUPAC name of N-(2-hydroxysulfonothioyloxyethyl)-5-(4-propylquinolin-2-yl)oxypentan-1-amine (CID 21139431) is N-(2-hydroxysulfonothioyloxyethyl)-5-(4-propylquinolin-2-yl)oxypentan-1-amine.
What is the SMILES notation for N-(2-hydroxysulfonothioyloxyethyl)-5-(4-propylquinolin-2-yl)oxypentan-1-amine?
The canonical SMILES for N-(2-hydroxysulfonothioyloxyethyl)-5-(4-propylquinolin-2-yl)oxypentan-1-amine is CCCc1cc(OCCCCCNCCOS(=O)(O)=S)nc2ccccc12.
What is the InChIKey of N-(2-hydroxysulfonothioyloxyethyl)-5-(4-propylquinolin-2-yl)oxypentan-1-amine?
The InChIKey is PVXVGENMKLYLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S2/c1-2-8-16-15-19(21-18-10-5-4-9-17(16)18)24-13-7-3-6-11-20-12-14-25-27(22,23)26/h4-5,9-10,15,20H,2-3,6-8,11-14H2,1H3,(H,22,23,26).
What are the key properties of N-(2-hydroxysulfonothioyloxyethyl)-5-(4-propylquinolin-2-yl)oxypentan-1-amine?
N-(2-hydroxysulfonothioyloxyethyl)-5-(4-propylquinolin-2-yl)oxypentan-1-amine has a molecular weight of 412.58 g/mol, XLogP of 3.48, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxysulfonothioyloxyethyl)-5-(4-propylquinolin-2-yl)oxypentan-1-amine is sourced from PubChem (CID 21139431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).