N-[3-(2-butyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)propyl]methanesulfonamide

C18H24N4O3S — CID 22344412

IUPACN-[3-(2-butyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)propyl]methanesulfonamide
SMILESCCCCc1nc2c[n+]([O-])c3ccccc3c2n1CCCNS(C)(=O)=O
InChIInChI=1S/C18H24N4O3S/c1-3-4-10-17-20-15-13-22(23)16-9-6-5-8-14(16)18(15)21(17)12-7-11-19-26(2,24)25/h5-6,8-9,13,19H,3-4,7,10-12H2,1-2H3
InChIKeyCNDBXITWFDAPKY-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.10
Rot. Bonds8

About N-[3-(2-butyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)propyl]methanesulfonamide

N-[3-(2-butyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)propyl]methanesulfonamide (PubChem CID 22344412) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is N-[3-(2-butyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(2-butyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)propyl]methanesulfonamide
PubChem CID22344412
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC NameN-[3-(2-butyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)propyl]methanesulfonamide
SMILESCCCCc1nc2c[n+]([O-])c3ccccc3c2n1CCCNS(C)(=O)=O
InChIInChI=1S/C18H24N4O3S/c1-3-4-10-17-20-15-13-22(23)16-9-6-5-8-14(16)18(15)21(17)12-7-11-19-26(2,24)25/h5-6,8-9,13,19H,3-4,7,10-12H2,1-2H3
InChIKeyCNDBXITWFDAPKY-UHFFFAOYSA-N
XLogP2.10
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl 4-(5-oxido-2-propylimidazo[4,5-c]quinolin-5-ium-1-yl)butanoate
CID 68931154
N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-2,6-difluorobenzenesulfonamide;N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]methanesulfonamide
CID 160694543
N-[3-[4-amino-2-(3-phenoxypropyl)imidazo[4,5-c]quinolin-1-yl]propyl]methanesulfonamide
CID 10411609
4-(2-butylimidazo[4,5-c]quinolin-1-yl)butan-1-amine
CID 141029789
(E)-N-[3-[2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl]propoxy]-1-phenylmethanimine
CID 87867669
tert-butyl N-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]-N-(oxan-4-yl)carbamate
CID 67431480
[2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid
CID 67431478
N-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]naphthalene-1-sulfonamide
CID 20713987
N-[2-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-4-methylsulfonylbenzenesulfonamide
CID 20613699
N-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]benzamide
CID 23512725
[6-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)-2,2-dimethylhexan-3-yl] N-(oxan-4-yl)carbamate
CID 66897237
2-butyl-1-(3-methylsulfonylpropyl)-7-phenylimidazo[4,5-c]quinoline
CID 141093830

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-butyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)propyl]methanesulfonamide?
The IUPAC name of N-[3-(2-butyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)propyl]methanesulfonamide (CID 22344412) is N-[3-(2-butyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)propyl]methanesulfonamide.
What is the SMILES notation for N-[3-(2-butyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)propyl]methanesulfonamide?
The canonical SMILES for N-[3-(2-butyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)propyl]methanesulfonamide is CCCCc1nc2c[n+]([O-])c3ccccc3c2n1CCCNS(C)(=O)=O.
What is the InChIKey of N-[3-(2-butyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)propyl]methanesulfonamide?
The InChIKey is CNDBXITWFDAPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-3-4-10-17-20-15-13-22(23)16-9-6-5-8-14(16)18(15)21(17)12-7-11-19-26(2,24)25/h5-6,8-9,13,19H,3-4,7,10-12H2,1-2H3.
What are the key properties of N-[3-(2-butyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)propyl]methanesulfonamide?
N-[3-(2-butyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)propyl]methanesulfonamide has a molecular weight of 376.48 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-butyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)propyl]methanesulfonamide is sourced from PubChem (CID 22344412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).