4-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),13,15(20),16,18-decaene

C29H21N4O+ — CID 134274377

IUPAC4-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),13,15(20),16,18-decaene
SMILESC[n+]1ccn(-c2cccc(Oc3ccc4c5cccc6c5n(c4c3)-c3ncccc3C=C6)c2)c1
InChIInChI=1S/C29H21N4O/c1-31-15-16-32(19-31)22-7-3-8-23(17-22)34-24-12-13-25-26-9-2-5-20-10-11-21-6-4-14-30-29(21)33(28(20)26)27(25)18-24/h2-19H,1H3/q+1
InChIKeyVGSCOWJGPDDPAP-UHFFFAOYSA-N
MW441.51 g/mol
LogP6.07
Rot. Bonds3

About 4-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),13,15(20),16,18-decaene

4-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),13,15(20),16,18-decaene (PubChem CID 134274377) has the molecular formula C29H21N4O+ and a molecular weight of 441.51 g/mol. Its IUPAC name is 4-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),13,15(20),16,18-decaene.

Molecular Properties

Compound Name4-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),13,15(20),16,18-decaene
PubChem CID134274377
Molecular FormulaC29H21N4O+
Molecular Weight441.51 g/mol
Exact Mass441.17
IUPAC Name4-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),13,15(20),16,18-decaene
SMILESC[n+]1ccn(-c2cccc(Oc3ccc4c5cccc6c5n(c4c3)-c3ncccc3C=C6)c2)c1
InChIInChI=1S/C29H21N4O/c1-31-15-16-32(19-31)22-7-3-8-23(17-22)34-24-12-13-25-26-9-2-5-20-10-11-21-6-4-14-30-29(21)33(28(20)26)27(25)18-24/h2-19H,1H3/q+1
InChIKeyVGSCOWJGPDDPAP-UHFFFAOYSA-N
XLogP6.07
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),13,15(20),16,18-decaene with MolForge

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Related Compounds

9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]carbazole
CID 154483088
CID 158725263
CID 158725263
N-[3-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]phenyl]-N-phenylpyridin-2-amine
CID 155784480
CID 172504684
CID 172504684
11-[3-(3-phenoxyphenoxy)phenyl]pyrido[2,3-b][1]benzazepine
CID 158655530
2-[3-(3-phenyl-2H-imidazol-1-yl)phenoxy]-9-pyridin-2-ylcarbazole
CID 160515373
22-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,23,25-dodecaene
CID 176821515
17-(3-diphenylphosphorylphenoxy)-12,14-diazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),8(13),9,11,15(20),16,18,21(25),22-nonaene
CID 172504670
2-(3-pyrazol-1-ylphenoxy)-9-pyridin-2-ylcarbazole
CID 140794986
CID 172504637
CID 172504637
9-(4-tert-butyl-2-pyridinyl)-2-[3-[1-(4-tert-butyl-2-pyridinyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazole
CID 176782573
2-[3-[4-(4-methylphenyl)-3H-1,2,4-triazol-2-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 159315592

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),13,15(20),16,18-decaene?
The IUPAC name of 4-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),13,15(20),16,18-decaene (CID 134274377) is 4-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),13,15(20),16,18-decaene.
What is the SMILES notation for 4-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),13,15(20),16,18-decaene?
The canonical SMILES for 4-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),13,15(20),16,18-decaene is C[n+]1ccn(-c2cccc(Oc3ccc4c5cccc6c5n(c4c3)-c3ncccc3C=C6)c2)c1.
What is the InChIKey of 4-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),13,15(20),16,18-decaene?
The InChIKey is VGSCOWJGPDDPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N4O/c1-31-15-16-32(19-31)22-7-3-8-23(17-22)34-24-12-13-25-26-9-2-5-20-10-11-21-6-4-14-30-29(21)33(28(20)26)27(25)18-24/h2-19H,1H3/q+1.
What are the key properties of 4-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),13,15(20),16,18-decaene?
4-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),13,15(20),16,18-decaene has a molecular weight of 441.51 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylimidazol-3-ium-1-yl)phenoxy]-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8,10,12(21),13,15(20),16,18-decaene is sourced from PubChem (CID 134274377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).