CID 178104928

C19H34N5ORe- — CID 178104928

IUPAC—
SMILESCC.CC.CC.Cc1nc2c3c(nn(C)c3n1)O[CH-]C1CCCCN21.[Re]
InChIInChI=1S/C13H16N5O.3C2H6.Re/c1-8-14-11-10-12(15-8)18-6-4-3-5-9(18)7-19-13(10)16-17(11)2;3*1-2;/h7,9H,3-6H2,1-2H3;3*1-2H3;/q-1;;;;
InChIKeyRETKHHIRJAGQGX-UHFFFAOYSA-N
MW534.72 g/mol
LogP4.66
Rot. Bonds

About CID 178104928

CID 178104928 (PubChem CID 178104928) has the molecular formula C19H34N5ORe- and a molecular weight of 534.72 g/mol.

Molecular Properties

Compound NameCID 178104928
PubChem CID178104928
Molecular FormulaC19H34N5ORe-
Molecular Weight534.72 g/mol
Exact Mass535.23
IUPAC Name—
SMILESCC.CC.CC.Cc1nc2c3c(nn(C)c3n1)O[CH-]C1CCCCN21.[Re]
InChIInChI=1S/C13H16N5O.3C2H6.Re/c1-8-14-11-10-12(15-8)18-6-4-3-5-9(18)7-19-13(10)16-17(11)2;3*1-2;/h7,9H,3-6H2,1-2H3;3*1-2H3;/q-1;;;;
InChIKeyRETKHHIRJAGQGX-UHFFFAOYSA-N
XLogP4.66
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.72
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 178104928?
The IUPAC name of CID 178104928 (CID 178104928) is not available.
What is the SMILES notation for CID 178104928?
The canonical SMILES for CID 178104928 is CC.CC.CC.Cc1nc2c3c(nn(C)c3n1)O[CH-]C1CCCCN21.[Re].
What is the InChIKey of CID 178104928?
The InChIKey is RETKHHIRJAGQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N5O.3C2H6.Re/c1-8-14-11-10-12(15-8)18-6-4-3-5-9(18)7-19-13(10)16-17(11)2;3*1-2;/h7,9H,3-6H2,1-2H3;3*1-2H3;/q-1;;;;.
What are the key properties of CID 178104928?
CID 178104928 has a molecular weight of 534.72 g/mol, XLogP of 4.66, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178104928 is sourced from PubChem (CID 178104928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).