2-(1H-imidazol-5-yl)ethanamine;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene

C25H23N4O4+ — CID 70407090

IUPAC2-(1H-imidazol-5-yl)ethanamine;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene
SMILESC[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.NCCc1cnc[nH]1
InChIInChI=1S/C20H14NO4.C5H9N3/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21;6-2-1-5-3-7-4-8-5/h2-8H,9-10H2,1H3;3-4H,1-2,6H2,(H,7,8)/q+1;
InChIKeyVRAFCYKDBKUUJR-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.34
Rot. Bonds2

About 2-(1H-imidazol-5-yl)ethanamine;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene

2-(1H-imidazol-5-yl)ethanamine;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene (PubChem CID 70407090) has the molecular formula C25H23N4O4+ and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-(1H-imidazol-5-yl)ethanamine;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene.

Molecular Properties

Compound Name2-(1H-imidazol-5-yl)ethanamine;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene
PubChem CID70407090
Molecular FormulaC25H23N4O4+
Molecular Weight443.48 g/mol
Exact Mass443.17
IUPAC Name2-(1H-imidazol-5-yl)ethanamine;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene
SMILESC[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.NCCc1cnc[nH]1
InChIInChI=1S/C20H14NO4.C5H9N3/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21;6-2-1-5-3-7-4-8-5/h2-8H,9-10H2,1H3;3-4H,1-2,6H2,(H,7,8)/q+1;
InChIKeyVRAFCYKDBKUUJR-UHFFFAOYSA-N
XLogP3.34
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-5-yl)ethanamine;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene?
The IUPAC name of 2-(1H-imidazol-5-yl)ethanamine;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene (CID 70407090) is 2-(1H-imidazol-5-yl)ethanamine;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene.
What is the SMILES notation for 2-(1H-imidazol-5-yl)ethanamine;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene?
The canonical SMILES for 2-(1H-imidazol-5-yl)ethanamine;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene is C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.NCCc1cnc[nH]1.
What is the InChIKey of 2-(1H-imidazol-5-yl)ethanamine;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene?
The InChIKey is VRAFCYKDBKUUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14NO4.C5H9N3/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21;6-2-1-5-3-7-4-8-5/h2-8H,9-10H2,1H3;3-4H,1-2,6H2,(H,7,8)/q+1;.
What are the key properties of 2-(1H-imidazol-5-yl)ethanamine;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene?
2-(1H-imidazol-5-yl)ethanamine;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene has a molecular weight of 443.48 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-yl)ethanamine;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene is sourced from PubChem (CID 70407090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).