(4E)-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-16-oxido-2,5-diaza-16-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(16),10,12,14-tetraene-3,6-dione

C22H21N5O3 — CID 91820590

IUPAC(4E)-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-16-oxido-2,5-diaza-16-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(16),10,12,14-tetraene-3,6-dione
SMILESC=CC(C)(C)C12CC3C(=O)N/C(=C/c4cnc[nH]4)C(=O)N3C1=[N+]([O-])c1ccccc12
InChIInChI=1S/C22H21N5O3/c1-4-21(2,3)22-10-17-18(28)25-15(9-13-11-23-12-24-13)19(29)26(17)20(22)27(30)16-8-6-5-7-14(16)22/h4-9,11-12,17H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b15-9+
InChIKeyJKXUAFUJOVITSU-OQLLNIDSSA-N
MW403.44 g/mol
LogP2.19
Rot. Bonds3

About (4E)-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-16-oxido-2,5-diaza-16-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(16),10,12,14-tetraene-3,6-dione

(4E)-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-16-oxido-2,5-diaza-16-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(16),10,12,14-tetraene-3,6-dione (PubChem CID 91820590) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is (4E)-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-16-oxido-2,5-diaza-16-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(16),10,12,14-tetraene-3,6-dione.

Molecular Properties

Compound Name(4E)-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-16-oxido-2,5-diaza-16-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(16),10,12,14-tetraene-3,6-dione
PubChem CID91820590
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name(4E)-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-16-oxido-2,5-diaza-16-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(16),10,12,14-tetraene-3,6-dione
SMILESC=CC(C)(C)C12CC3C(=O)N/C(=C/c4cnc[nH]4)C(=O)N3C1=[N+]([O-])c1ccccc12
InChIInChI=1S/C22H21N5O3/c1-4-21(2,3)22-10-17-18(28)25-15(9-13-11-23-12-24-13)19(29)26(17)20(22)27(30)16-8-6-5-7-14(16)22/h4-9,11-12,17H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b15-9+
InChIKeyJKXUAFUJOVITSU-OQLLNIDSSA-N
XLogP2.19
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-16-oxido-2,5-diaza-16-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(16),10,12,14-tetraene-3,6-dione?
The IUPAC name of (4E)-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-16-oxido-2,5-diaza-16-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(16),10,12,14-tetraene-3,6-dione (CID 91820590) is (4E)-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-16-oxido-2,5-diaza-16-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(16),10,12,14-tetraene-3,6-dione.
What is the SMILES notation for (4E)-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-16-oxido-2,5-diaza-16-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(16),10,12,14-tetraene-3,6-dione?
The canonical SMILES for (4E)-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-16-oxido-2,5-diaza-16-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(16),10,12,14-tetraene-3,6-dione is C=CC(C)(C)C12CC3C(=O)N/C(=C/c4cnc[nH]4)C(=O)N3C1=[N+]([O-])c1ccccc12.
What is the InChIKey of (4E)-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-16-oxido-2,5-diaza-16-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(16),10,12,14-tetraene-3,6-dione?
The InChIKey is JKXUAFUJOVITSU-OQLLNIDSSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-4-21(2,3)22-10-17-18(28)25-15(9-13-11-23-12-24-13)19(29)26(17)20(22)27(30)16-8-6-5-7-14(16)22/h4-9,11-12,17H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b15-9+.
What are the key properties of (4E)-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-16-oxido-2,5-diaza-16-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(16),10,12,14-tetraene-3,6-dione?
(4E)-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-16-oxido-2,5-diaza-16-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(16),10,12,14-tetraene-3,6-dione has a molecular weight of 403.44 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-16-oxido-2,5-diaza-16-azoniatetracyclo[7.7.0.02,7.010,15]hexadeca-1(16),10,12,14-tetraene-3,6-dione is sourced from PubChem (CID 91820590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).