4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholine

C23H27N4O2+ — CID 3251333

IUPAC4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholine
SMILESCOc1ccc(-c2c[n+]3c4ccccc4[nH]c3n2CCCN2CCOCC2)cc1
InChIInChI=1S/C23H26N4O2/c1-28-19-9-7-18(8-10-19)22-17-27-21-6-3-2-5-20(21)24-23(27)26(22)12-4-11-25-13-15-29-16-14-25/h2-3,5-10,17H,4,11-16H2,1H3/p+1
InChIKeyLPAGUTDEXIEODX-UHFFFAOYSA-O
MW391.50 g/mol
LogP3.11
Rot. Bonds6

About 4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholine

4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholine (PubChem CID 3251333) has the molecular formula C23H27N4O2+ and a molecular weight of 391.50 g/mol. Its IUPAC name is 4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholine
PubChem CID3251333
Molecular FormulaC23H27N4O2+
Molecular Weight391.50 g/mol
Exact Mass391.21
IUPAC Name4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholine
SMILESCOc1ccc(-c2c[n+]3c4ccccc4[nH]c3n2CCCN2CCOCC2)cc1
InChIInChI=1S/C23H26N4O2/c1-28-19-9-7-18(8-10-19)22-17-27-21-6-3-2-5-20(21)24-23(27)26(22)12-4-11-25-13-15-29-16-14-25/h2-3,5-10,17H,4,11-16H2,1H3/p+1
InChIKeyLPAGUTDEXIEODX-UHFFFAOYSA-O
XLogP3.11
TPSA46.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholine?
The IUPAC name of 4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholine (CID 3251333) is 4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholine.
What is the SMILES notation for 4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholine?
The canonical SMILES for 4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholine is COc1ccc(-c2c[n+]3c4ccccc4[nH]c3n2CCCN2CCOCC2)cc1.
What is the InChIKey of 4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholine?
The InChIKey is LPAGUTDEXIEODX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N4O2/c1-28-19-9-7-18(8-10-19)22-17-27-21-6-3-2-5-20(21)24-23(27)26(22)12-4-11-25-13-15-29-16-14-25/h2-3,5-10,17H,4,11-16H2,1H3/p+1.
What are the key properties of 4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholine?
4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholine has a molecular weight of 391.50 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-methoxyphenyl)-4H-imidazo[1,2-a]benzimidazol-9-ium-3-yl]propyl]morpholine is sourced from PubChem (CID 3251333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).