N'-anilino-1,3-diphenyl-N-phenyliminotetrazol-1-ium-5-carboximidamide

C26H21N8+ — CID 74031936

IUPACN'-anilino-1,3-diphenyl-N-phenyliminotetrazol-1-ium-5-carboximidamide
SMILESc1ccc(/N=N/C(=NNc2ccccc2)c2nn(-c3ccccc3)n[n+]2-c2ccccc2)cc1
InChIInChI=1S/C26H21N8/c1-5-13-21(14-6-1)27-29-25(30-28-22-15-7-2-8-16-22)26-31-34(24-19-11-4-12-20-24)32-33(26)23-17-9-3-10-18-23/h1-20,27H/q+1/b29-25?,30-28+
InChIKeyXZWQFJBTQPHIFI-ZJPOQKLXSA-N
MW445.51 g/mol
LogP5.10
Rot. Bonds6

About N'-anilino-1,3-diphenyl-N-phenyliminotetrazol-1-ium-5-carboximidamide

N'-anilino-1,3-diphenyl-N-phenyliminotetrazol-1-ium-5-carboximidamide (PubChem CID 74031936) has the molecular formula C26H21N8+ and a molecular weight of 445.51 g/mol. Its IUPAC name is N'-anilino-1,3-diphenyl-N-phenyliminotetrazol-1-ium-5-carboximidamide.

Molecular Properties

Compound NameN'-anilino-1,3-diphenyl-N-phenyliminotetrazol-1-ium-5-carboximidamide
PubChem CID74031936
Molecular FormulaC26H21N8+
Molecular Weight445.51 g/mol
Exact Mass445.19
IUPAC NameN'-anilino-1,3-diphenyl-N-phenyliminotetrazol-1-ium-5-carboximidamide
SMILESc1ccc(/N=N/C(=NNc2ccccc2)c2nn(-c3ccccc3)n[n+]2-c2ccccc2)cc1
InChIInChI=1S/C26H21N8/c1-5-13-21(14-6-1)27-29-25(30-28-22-15-7-2-8-16-22)26-31-34(24-19-11-4-12-20-24)32-33(26)23-17-9-3-10-18-23/h1-20,27H/q+1/b29-25?,30-28+
InChIKeyXZWQFJBTQPHIFI-ZJPOQKLXSA-N
XLogP5.10
TPSA83.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-anilino-1,3-diphenyl-N-phenyliminotetrazol-1-ium-5-carboximidamide?
The IUPAC name of N'-anilino-1,3-diphenyl-N-phenyliminotetrazol-1-ium-5-carboximidamide (CID 74031936) is N'-anilino-1,3-diphenyl-N-phenyliminotetrazol-1-ium-5-carboximidamide.
What is the SMILES notation for N'-anilino-1,3-diphenyl-N-phenyliminotetrazol-1-ium-5-carboximidamide?
The canonical SMILES for N'-anilino-1,3-diphenyl-N-phenyliminotetrazol-1-ium-5-carboximidamide is c1ccc(/N=N/C(=NNc2ccccc2)c2nn(-c3ccccc3)n[n+]2-c2ccccc2)cc1.
What is the InChIKey of N'-anilino-1,3-diphenyl-N-phenyliminotetrazol-1-ium-5-carboximidamide?
The InChIKey is XZWQFJBTQPHIFI-ZJPOQKLXSA-N. The full InChI is InChI=1S/C26H21N8/c1-5-13-21(14-6-1)27-29-25(30-28-22-15-7-2-8-16-22)26-31-34(24-19-11-4-12-20-24)32-33(26)23-17-9-3-10-18-23/h1-20,27H/q+1/b29-25?,30-28+.
What are the key properties of N'-anilino-1,3-diphenyl-N-phenyliminotetrazol-1-ium-5-carboximidamide?
N'-anilino-1,3-diphenyl-N-phenyliminotetrazol-1-ium-5-carboximidamide has a molecular weight of 445.51 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-anilino-1,3-diphenyl-N-phenyliminotetrazol-1-ium-5-carboximidamide is sourced from PubChem (CID 74031936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).