[2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid

C26H36N4O4 — CID 67431478

IUPAC[2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid
SMILESCCc1nc2c[n+]([O-])c3ccccc3c2n1CCCCC1(C(C)(C)C)CC(NC(=O)O)CCO1
InChIInChI=1S/C26H36N4O4/c1-5-22-28-20-17-30(33)21-11-7-6-10-19(21)23(20)29(22)14-9-8-13-26(25(2,3)4)16-18(12-15-34-26)27-24(31)32/h6-7,10-11,17-18,27H,5,8-9,12-16H2,1-4H3,(H,31,32)
InChIKeyCCVIYYSJBSJWKL-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.79
Rot. Bonds7

About [2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid

[2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid (PubChem CID 67431478) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is [2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid.

Molecular Properties

Compound Name[2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid
PubChem CID67431478
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC Name[2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid
SMILESCCc1nc2c[n+]([O-])c3ccccc3c2n1CCCCC1(C(C)(C)C)CC(NC(=O)O)CCO1
InChIInChI=1S/C26H36N4O4/c1-5-22-28-20-17-30(33)21-11-7-6-10-19(21)23(20)29(22)14-9-8-13-26(25(2,3)4)16-18(12-15-34-26)27-24(31)32/h6-7,10-11,17-18,27H,5,8-9,12-16H2,1-4H3,(H,31,32)
InChIKeyCCVIYYSJBSJWKL-UHFFFAOYSA-N
XLogP4.79
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.79
H-Bond Donors ≤ 52
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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Related Compounds

[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
tert-butyl N-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]-N-(oxan-4-yl)carbamate
CID 67431480
ethyl 4-(5-oxido-2-propylimidazo[4,5-c]quinolin-5-ium-1-yl)butanoate
CID 68931154
N-[3-(2-butyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)propyl]methanesulfonamide
CID 22344412
1-[2-ethyl-5-oxido-1-(2-phenoxyethyl)imidazo[4,5-c]quinolin-5-ium-7-yl]oxy-3,3-dimethylbutan-2-one
CID 68972475
(E)-N-[3-[2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl]propoxy]-1-phenylmethanimine
CID 87867669
3-[4-(2,2-dimethyl-1,3-dioxan-5-yl)butyl]-2-ethylquinazolin-4-one
CID 141122386
2-ethyl-3-pentylquinazolin-4-one
CID 529110
1-[2-[2-(benzenesulfonyl)ethoxy]-2-methylpropyl]-2-(ethoxymethyl)-5-oxidoimidazo[4,5-c]quinolin-5-ium
CID 67204469
[7-(2-ethylimidazo[4,5-c]quinolin-1-yl)-2-methylheptan-2-yl]-hydroxy-dimethylsilane
CID 164835966
2-(2-ethylbenzimidazol-1-yl)-N-(oxan-4-yl)acetamide
CID 115588669
N-[1-[2-(ethoxymethyl)-5-oxido-8-phenylmethoxyimidazo[4,5-c]quinolin-5-ium-1-yl]-2-methylpropan-2-yl]cyclohexanecarboxamide
CID 67051010

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid?
The IUPAC name of [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) is [2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid.
What is the SMILES notation for [2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid?
The canonical SMILES for [2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid is CCc1nc2c[n+]([O-])c3ccccc3c2n1CCCCC1(C(C)(C)C)CC(NC(=O)O)CCO1.
What is the InChIKey of [2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid?
The InChIKey is CCVIYYSJBSJWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-5-22-28-20-17-30(33)21-11-7-6-10-19(21)23(20)29(22)14-9-8-13-26(25(2,3)4)16-18(12-15-34-26)27-24(31)32/h6-7,10-11,17-18,27H,5,8-9,12-16H2,1-4H3,(H,31,32).
What are the key properties of [2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid?
[2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid has a molecular weight of 468.60 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-2-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]oxan-4-yl]carbamic acid is sourced from PubChem (CID 67431478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).