CID 87227598

C17H21BrN6 — CID 87227598

IUPAC—
SMILESCC(C)(C#N)c1cc(CN2CN(N)[C+]=N2)cc(C(C)(C)C#N)c1.[Br-]
InChIInChI=1S/C17H21N6.BrH/c1-16(2,9-18)14-5-13(8-23-12-22(20)11-21-23)6-15(7-14)17(3,4)10-19;/h5-7H,8,12,20H2,1-4H3;1H/q+1;/p-1
InChIKeyUCGMRYIZQZYQMW-UHFFFAOYSA-M
MW389.30 g/mol
LogP-0.94
Rot. Bonds4

About CID 87227598

CID 87227598 (PubChem CID 87227598) has the molecular formula C17H21BrN6 and a molecular weight of 389.30 g/mol.

Molecular Properties

Compound NameCID 87227598
PubChem CID87227598
Molecular FormulaC17H21BrN6
Molecular Weight389.30 g/mol
Exact Mass388.10
IUPAC Name—
SMILESCC(C)(C#N)c1cc(CN2CN(N)[C+]=N2)cc(C(C)(C)C#N)c1.[Br-]
InChIInChI=1S/C17H21N6.BrH/c1-16(2,9-18)14-5-13(8-23-12-22(20)11-21-23)6-15(7-14)17(3,4)10-19;/h5-7H,8,12,20H2,1-4H3;1H/q+1;/p-1
InChIKeyUCGMRYIZQZYQMW-UHFFFAOYSA-M
XLogP-0.94
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87227598?
The IUPAC name of CID 87227598 (CID 87227598) is not available.
What is the SMILES notation for CID 87227598?
The canonical SMILES for CID 87227598 is CC(C)(C#N)c1cc(CN2CN(N)[C+]=N2)cc(C(C)(C)C#N)c1.[Br-].
What is the InChIKey of CID 87227598?
The InChIKey is UCGMRYIZQZYQMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21N6.BrH/c1-16(2,9-18)14-5-13(8-23-12-22(20)11-21-23)6-15(7-14)17(3,4)10-19;/h5-7H,8,12,20H2,1-4H3;1H/q+1;/p-1.
What are the key properties of CID 87227598?
CID 87227598 has a molecular weight of 389.30 g/mol, XLogP of -0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87227598 is sourced from PubChem (CID 87227598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).