N-[1-[2-(ethoxymethyl)-5-oxido-8-phenylmethoxyimidazo[4,5-c]quinolin-5-ium-1-yl]-2-methylpropan-2-yl]cyclohexanecarboxamide

C31H38N4O4 — CID 67051010

IUPACN-[1-[2-(ethoxymethyl)-5-oxido-8-phenylmethoxyimidazo[4,5-c]quinolin-5-ium-1-yl]-2-methylpropan-2-yl]cyclohexanecarboxamide
SMILESCCOCc1nc2c[n+]([O-])c3ccc(OCc4ccccc4)cc3c2n1CC(C)(C)NC(=O)C1CCCCC1
InChIInChI=1S/C31H38N4O4/c1-4-38-20-28-32-26-18-35(37)27-16-15-24(39-19-22-11-7-5-8-12-22)17-25(27)29(26)34(28)21-31(2,3)33-30(36)23-13-9-6-10-14-23/h5,7-8,11-12,15-18,23H,4,6,9-10,13-14,19-21H2,1-3H3,(H,33,36)
InChIKeyALPQKFLNYRGHGW-UHFFFAOYSA-N
MW530.67 g/mol
LogP5.41
Rot. Bonds10

About N-[1-[2-(ethoxymethyl)-5-oxido-8-phenylmethoxyimidazo[4,5-c]quinolin-5-ium-1-yl]-2-methylpropan-2-yl]cyclohexanecarboxamide

N-[1-[2-(ethoxymethyl)-5-oxido-8-phenylmethoxyimidazo[4,5-c]quinolin-5-ium-1-yl]-2-methylpropan-2-yl]cyclohexanecarboxamide (PubChem CID 67051010) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-[1-[2-(ethoxymethyl)-5-oxido-8-phenylmethoxyimidazo[4,5-c]quinolin-5-ium-1-yl]-2-methylpropan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-[2-(ethoxymethyl)-5-oxido-8-phenylmethoxyimidazo[4,5-c]quinolin-5-ium-1-yl]-2-methylpropan-2-yl]cyclohexanecarboxamide
PubChem CID67051010
Molecular FormulaC31H38N4O4
Molecular Weight530.67 g/mol
Exact Mass530.29
IUPAC NameN-[1-[2-(ethoxymethyl)-5-oxido-8-phenylmethoxyimidazo[4,5-c]quinolin-5-ium-1-yl]-2-methylpropan-2-yl]cyclohexanecarboxamide
SMILESCCOCc1nc2c[n+]([O-])c3ccc(OCc4ccccc4)cc3c2n1CC(C)(C)NC(=O)C1CCCCC1
InChIInChI=1S/C31H38N4O4/c1-4-38-20-28-32-26-18-35(37)27-16-15-24(39-19-22-11-7-5-8-12-22)17-25(27)29(26)34(28)21-31(2,3)33-30(36)23-13-9-6-10-14-23/h5,7-8,11-12,15-18,23H,4,6,9-10,13-14,19-21H2,1-3H3,(H,33,36)
InChIKeyALPQKFLNYRGHGW-UHFFFAOYSA-N
XLogP5.41
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 55.41
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 N-[1-[2-(ethoxymethyl)-5-oxido-8-phenylmethoxyimidazo[4,5-c]quinolin-5-ium-1-yl]-2-methylpropan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[1-[2-(ethoxymethyl)-5-oxido-8-phenylmethoxyimidazo[4,5-c]quinolin-5-ium-1-yl]-2-methylpropan-2-yl]cyclohexanecarboxamide (CID 67051010) is N-[1-[2-(ethoxymethyl)-5-oxido-8-phenylmethoxyimidazo[4,5-c]quinolin-5-ium-1-yl]-2-methylpropan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-[2-(ethoxymethyl)-5-oxido-8-phenylmethoxyimidazo[4,5-c]quinolin-5-ium-1-yl]-2-methylpropan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-[2-(ethoxymethyl)-5-oxido-8-phenylmethoxyimidazo[4,5-c]quinolin-5-ium-1-yl]-2-methylpropan-2-yl]cyclohexanecarboxamide is CCOCc1nc2c[n+]([O-])c3ccc(OCc4ccccc4)cc3c2n1CC(C)(C)NC(=O)C1CCCCC1.
What is the InChIKey of N-[1-[2-(ethoxymethyl)-5-oxido-8-phenylmethoxyimidazo[4,5-c]quinolin-5-ium-1-yl]-2-methylpropan-2-yl]cyclohexanecarboxamide?
The InChIKey is ALPQKFLNYRGHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-4-38-20-28-32-26-18-35(37)27-16-15-24(39-19-22-11-7-5-8-12-22)17-25(27)29(26)34(28)21-31(2,3)33-30(36)23-13-9-6-10-14-23/h5,7-8,11-12,15-18,23H,4,6,9-10,13-14,19-21H2,1-3H3,(H,33,36).
What are the key properties of N-[1-[2-(ethoxymethyl)-5-oxido-8-phenylmethoxyimidazo[4,5-c]quinolin-5-ium-1-yl]-2-methylpropan-2-yl]cyclohexanecarboxamide?
N-[1-[2-(ethoxymethyl)-5-oxido-8-phenylmethoxyimidazo[4,5-c]quinolin-5-ium-1-yl]-2-methylpropan-2-yl]cyclohexanecarboxamide has a molecular weight of 530.67 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(ethoxymethyl)-5-oxido-8-phenylmethoxyimidazo[4,5-c]quinolin-5-ium-1-yl]-2-methylpropan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 67051010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).