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

C26H36N4O4 — CID 67431480

IUPACtert-butyl N-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]-N-(oxan-4-yl)carbamate
SMILESCCc1nc2c[n+]([O-])c3ccccc3c2n1CCCCN(C(=O)OC(C)(C)C)C1CCOCC1
InChIInChI=1S/C26H36N4O4/c1-5-23-27-21-18-30(32)22-11-7-6-10-20(22)24(21)29(23)15-9-8-14-28(19-12-16-33-17-13-19)25(31)34-26(2,3)4/h6-7,10-11,18-19H,5,8-9,12-17H2,1-4H3
InChIKeyCZNAMYNCBUDRMR-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.58
Rot. Bonds7

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

tert-butyl N-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]-N-(oxan-4-yl)carbamate (PubChem CID 67431480) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is tert-butyl N-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]-N-(oxan-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]-N-(oxan-4-yl)carbamate
PubChem CID67431480
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC Nametert-butyl N-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]-N-(oxan-4-yl)carbamate
SMILESCCc1nc2c[n+]([O-])c3ccccc3c2n1CCCCN(C(=O)OC(C)(C)C)C1CCOCC1
InChIInChI=1S/C26H36N4O4/c1-5-23-27-21-18-30(32)22-11-7-6-10-20(22)24(21)29(23)15-9-8-14-28(19-12-16-33-17-13-19)25(31)34-26(2,3)4/h6-7,10-11,18-19H,5,8-9,12-17H2,1-4H3
InChIKeyCZNAMYNCBUDRMR-UHFFFAOYSA-N
XLogP4.58
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]-N-(oxan-4-yl)carbamate?
The IUPAC name of tert-butyl N-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]-N-(oxan-4-yl)carbamate (CID 67431480) is tert-butyl N-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]-N-(oxan-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]-N-(oxan-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]-N-(oxan-4-yl)carbamate is CCc1nc2c[n+]([O-])c3ccccc3c2n1CCCCN(C(=O)OC(C)(C)C)C1CCOCC1.
What is the InChIKey of tert-butyl N-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]-N-(oxan-4-yl)carbamate?
The InChIKey is CZNAMYNCBUDRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-5-23-27-21-18-30(32)22-11-7-6-10-20(22)24(21)29(23)15-9-8-14-28(19-12-16-33-17-13-19)25(31)34-26(2,3)4/h6-7,10-11,18-19H,5,8-9,12-17H2,1-4H3.
What are the key properties of tert-butyl N-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]-N-(oxan-4-yl)carbamate?
tert-butyl N-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]-N-(oxan-4-yl)carbamate has a molecular weight of 468.60 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-ethyl-5-oxidoimidazo[4,5-c]quinolin-5-ium-1-yl)butyl]-N-(oxan-4-yl)carbamate is sourced from PubChem (CID 67431480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).