[6-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)-2,2-dimethylhexan-3-yl] N-(oxan-4-yl)carbamate

C26H36N4O4 — CID 66897237

IUPAC[6-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)-2,2-dimethylhexan-3-yl] N-(oxan-4-yl)carbamate
SMILESCCc1nc2c[n+]([O-])c3ccccc3c2n1CCCC(OC(=O)NC1CCOCC1)C(C)(C)C
InChIInChI=1S/C26H36N4O4/c1-5-23-28-20-17-30(32)21-10-7-6-9-19(21)24(20)29(23)14-8-11-22(26(2,3)4)34-25(31)27-18-12-15-33-16-13-18/h6-7,9-10,17-18,22H,5,8,11-16H2,1-4H3,(H,27,31)
InChIKeyYCFRHPDXOCGPRE-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.49
Rot. Bonds7

About [6-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)-2,2-dimethylhexan-3-yl] N-(oxan-4-yl)carbamate

[6-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)-2,2-dimethylhexan-3-yl] N-(oxan-4-yl)carbamate (PubChem CID 66897237) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is [6-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)-2,2-dimethylhexan-3-yl] N-(oxan-4-yl)carbamate.

Molecular Properties

Compound Name[6-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)-2,2-dimethylhexan-3-yl] N-(oxan-4-yl)carbamate
PubChem CID66897237
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC Name[6-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)-2,2-dimethylhexan-3-yl] N-(oxan-4-yl)carbamate
SMILESCCc1nc2c[n+]([O-])c3ccccc3c2n1CCCC(OC(=O)NC1CCOCC1)C(C)(C)C
InChIInChI=1S/C26H36N4O4/c1-5-23-28-20-17-30(32)21-10-7-6-9-19(21)24(20)29(23)14-8-11-22(26(2,3)4)34-25(31)27-18-12-15-33-16-13-18/h6-7,9-10,17-18,22H,5,8,11-16H2,1-4H3,(H,27,31)
InChIKeyYCFRHPDXOCGPRE-UHFFFAOYSA-N
XLogP4.49
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)-2,2-dimethylhexan-3-yl] N-(oxan-4-yl)carbamate?
The IUPAC name of [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) is [6-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)-2,2-dimethylhexan-3-yl] N-(oxan-4-yl)carbamate.
What is the SMILES notation for [6-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)-2,2-dimethylhexan-3-yl] N-(oxan-4-yl)carbamate?
The canonical SMILES for [6-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)-2,2-dimethylhexan-3-yl] N-(oxan-4-yl)carbamate is CCc1nc2c[n+]([O-])c3ccccc3c2n1CCCC(OC(=O)NC1CCOCC1)C(C)(C)C.
What is the InChIKey of [6-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)-2,2-dimethylhexan-3-yl] N-(oxan-4-yl)carbamate?
The InChIKey is YCFRHPDXOCGPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-5-23-28-20-17-30(32)21-10-7-6-9-19(21)24(20)29(23)14-8-11-22(26(2,3)4)34-25(31)27-18-12-15-33-16-13-18/h6-7,9-10,17-18,22H,5,8,11-16H2,1-4H3,(H,27,31).
What are the key properties of [6-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)-2,2-dimethylhexan-3-yl] N-(oxan-4-yl)carbamate?
[6-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)-2,2-dimethylhexan-3-yl] N-(oxan-4-yl)carbamate has a molecular weight of 468.60 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)-2,2-dimethylhexan-3-yl] N-(oxan-4-yl)carbamate is sourced from PubChem (CID 66897237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).