CID 178105027

C15H24N5ORe2- — CID 178105027

IUPAC—
SMILESCC.CCCC1[CH-]Oc2n[nH]c3ncnc(c23)N1CCC.[Re].[Re]
InChIInChI=1S/C13H18N5O.C2H6.2Re/c1-3-5-9-7-19-13-10-11(16-17-13)14-8-15-12(10)18(9)6-4-2;1-2;;/h7-9H,3-6H2,1-2H3,(H,14,15,16,17);1-2H3;;/q-1;;;
InChIKeyGKDNBBFGJNGZTM-UHFFFAOYSA-N
MW662.80 g/mol
LogP3.31
Rot. Bonds4

About CID 178105027

CID 178105027 (PubChem CID 178105027) has the molecular formula C15H24N5ORe2- and a molecular weight of 662.80 g/mol.

Molecular Properties

Compound NameCID 178105027
PubChem CID178105027
Molecular FormulaC15H24N5ORe2-
Molecular Weight662.80 g/mol
Exact Mass664.11
IUPAC Name—
SMILESCC.CCCC1[CH-]Oc2n[nH]c3ncnc(c23)N1CCC.[Re].[Re]
InChIInChI=1S/C13H18N5O.C2H6.2Re/c1-3-5-9-7-19-13-10-11(16-17-13)14-8-15-12(10)18(9)6-4-2;1-2;;/h7-9H,3-6H2,1-2H3,(H,14,15,16,17);1-2H3;;/q-1;;;
InChIKeyGKDNBBFGJNGZTM-UHFFFAOYSA-N
XLogP3.31
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.80
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 178105027?
The IUPAC name of CID 178105027 (CID 178105027) is not available.
What is the SMILES notation for CID 178105027?
The canonical SMILES for CID 178105027 is CC.CCCC1[CH-]Oc2n[nH]c3ncnc(c23)N1CCC.[Re].[Re].
What is the InChIKey of CID 178105027?
The InChIKey is GKDNBBFGJNGZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N5O.C2H6.2Re/c1-3-5-9-7-19-13-10-11(16-17-13)14-8-15-12(10)18(9)6-4-2;1-2;;/h7-9H,3-6H2,1-2H3,(H,14,15,16,17);1-2H3;;/q-1;;;.
What are the key properties of CID 178105027?
CID 178105027 has a molecular weight of 662.80 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178105027 is sourced from PubChem (CID 178105027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).