[2-oxo-2-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]ethyl]azanium

C29H20N5O5+ — CID 45253900

IUPAC[2-oxo-2-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]ethyl]azanium
SMILES[NH3+]CC(=O)N/N=C/c1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccccc2)C4=O)cc1
InChIInChI=1S/C29H19N5O5/c30-14-23(35)32-31-15-16-6-8-18(9-7-16)34-28(38)21-12-10-19-24-20(11-13-22(25(21)24)29(34)39)27(37)33(26(19)36)17-4-2-1-3-5-17/h1-13,15H,14,30H2,(H,32,35)/p+1/b31-15+
InChIKeyRKDHYCAJGLMFHI-IBBHUPRXSA-O
MW518.51 g/mol
LogP2.13
Rot. Bonds5

About [2-oxo-2-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]ethyl]azanium

[2-oxo-2-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]ethyl]azanium (PubChem CID 45253900) has the molecular formula C29H20N5O5+ and a molecular weight of 518.51 g/mol. Its IUPAC name is [2-oxo-2-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]ethyl]azanium.

Molecular Properties

Compound Name[2-oxo-2-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]ethyl]azanium
PubChem CID45253900
Molecular FormulaC29H20N5O5+
Molecular Weight518.51 g/mol
Exact Mass518.15
IUPAC Name[2-oxo-2-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]ethyl]azanium
SMILES[NH3+]CC(=O)N/N=C/c1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccccc2)C4=O)cc1
InChIInChI=1S/C29H19N5O5/c30-14-23(35)32-31-15-16-6-8-18(9-7-16)34-28(38)21-12-10-19-24-20(11-13-22(25(21)24)29(34)39)27(37)33(26(19)36)17-4-2-1-3-5-17/h1-13,15H,14,30H2,(H,32,35)/p+1/b31-15+
InChIKeyRKDHYCAJGLMFHI-IBBHUPRXSA-O
XLogP2.13
TPSA143.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.51
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]ethyl]azanium?
The IUPAC name of [2-oxo-2-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]ethyl]azanium (CID 45253900) is [2-oxo-2-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]ethyl]azanium.
What is the SMILES notation for [2-oxo-2-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]ethyl]azanium?
The canonical SMILES for [2-oxo-2-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]ethyl]azanium is [NH3+]CC(=O)N/N=C/c1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(c2ccccc2)C4=O)cc1.
What is the InChIKey of [2-oxo-2-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]ethyl]azanium?
The InChIKey is RKDHYCAJGLMFHI-IBBHUPRXSA-O. The full InChI is InChI=1S/C29H19N5O5/c30-14-23(35)32-31-15-16-6-8-18(9-7-16)34-28(38)21-12-10-19-24-20(11-13-22(25(21)24)29(34)39)27(37)33(26(19)36)17-4-2-1-3-5-17/h1-13,15H,14,30H2,(H,32,35)/p+1/b31-15+.
What are the key properties of [2-oxo-2-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]ethyl]azanium?
[2-oxo-2-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]ethyl]azanium has a molecular weight of 518.51 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]ethyl]azanium is sourced from PubChem (CID 45253900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).