cyclopenta-1,3-diene;N-ethyl-N-(propan-2-yliminomethyl)propan-2-amine;gadolinium(3+);propane

C17H31GdN2 — CID 164523946

IUPACcyclopenta-1,3-diene;N-ethyl-N-(propan-2-yliminomethyl)propan-2-amine;gadolinium(3+);propane
SMILESCCN(/[C-]=N\C(C)C)C(C)C.C[CH-]C.[C-]1=CC=CC1.[Gd+3]
InChIInChI=1S/C9H19N2.C5H5.C3H7.Gd/c1-6-11(9(4)5)7-10-8(2)3;1-2-4-5-3-1;1-3-2;/h8-9H,6H2,1-5H3;1-3H,4H2;3H,1-2H3;/q3*-1;+3
InChIKeyAYSOZEZKUSWQME-UHFFFAOYSA-N
MW420.70 g/mol
LogP4.57
Rot. Bonds4

About cyclopenta-1,3-diene;N-ethyl-N-(propan-2-yliminomethyl)propan-2-amine;gadolinium(3+);propane

cyclopenta-1,3-diene;N-ethyl-N-(propan-2-yliminomethyl)propan-2-amine;gadolinium(3+);propane (PubChem CID 164523946) has the molecular formula C17H31GdN2 and a molecular weight of 420.70 g/mol. Its IUPAC name is cyclopenta-1,3-diene;N-ethyl-N-(propan-2-yliminomethyl)propan-2-amine;gadolinium(3+);propane.

Molecular Properties

Compound Namecyclopenta-1,3-diene;N-ethyl-N-(propan-2-yliminomethyl)propan-2-amine;gadolinium(3+);propane
PubChem CID164523946
Molecular FormulaC17H31GdN2
Molecular Weight420.70 g/mol
Exact Mass421.17
IUPAC Namecyclopenta-1,3-diene;N-ethyl-N-(propan-2-yliminomethyl)propan-2-amine;gadolinium(3+);propane
SMILESCCN(/[C-]=N\C(C)C)C(C)C.C[CH-]C.[C-]1=CC=CC1.[Gd+3]
InChIInChI=1S/C9H19N2.C5H5.C3H7.Gd/c1-6-11(9(4)5)7-10-8(2)3;1-2-4-5-3-1;1-3-2;/h8-9H,6H2,1-5H3;1-3H,4H2;3H,1-2H3;/q3*-1;+3
InChIKeyAYSOZEZKUSWQME-UHFFFAOYSA-N
XLogP4.57
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.70
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

cyclopenta-1,3-diene;N-ethyl-N-(propan-2-yliminomethyl)propan-2-amine;propane;yttrium(3+)
CID 164523945
cyclopenta-1,3-diene;N-ethyl-N-(propan-2-yliminomethyl)propan-1-amine;gadolinium(3+);propane
CID 164523947
cyclopenta-1,3-diene;N-ethyl-N-(propan-2-yliminomethyl)propan-1-amine;propane;yttrium(3+)
CID 164523949
N,N'-dimethyl-N-[(3Z,5E,7E,9Z)-7-[(Z)-prop-1-enyl]undeca-3,5,7,9-tetraen-2-yl]methanimidamide
CID 142177970

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;N-ethyl-N-(propan-2-yliminomethyl)propan-2-amine;gadolinium(3+);propane?
The IUPAC name of cyclopenta-1,3-diene;N-ethyl-N-(propan-2-yliminomethyl)propan-2-amine;gadolinium(3+);propane (CID 164523946) is cyclopenta-1,3-diene;N-ethyl-N-(propan-2-yliminomethyl)propan-2-amine;gadolinium(3+);propane.
What is the SMILES notation for cyclopenta-1,3-diene;N-ethyl-N-(propan-2-yliminomethyl)propan-2-amine;gadolinium(3+);propane?
The canonical SMILES for cyclopenta-1,3-diene;N-ethyl-N-(propan-2-yliminomethyl)propan-2-amine;gadolinium(3+);propane is CCN(/[C-]=N\C(C)C)C(C)C.C[CH-]C.[C-]1=CC=CC1.[Gd+3].
What is the InChIKey of cyclopenta-1,3-diene;N-ethyl-N-(propan-2-yliminomethyl)propan-2-amine;gadolinium(3+);propane?
The InChIKey is AYSOZEZKUSWQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N2.C5H5.C3H7.Gd/c1-6-11(9(4)5)7-10-8(2)3;1-2-4-5-3-1;1-3-2;/h8-9H,6H2,1-5H3;1-3H,4H2;3H,1-2H3;/q3*-1;+3.
What are the key properties of cyclopenta-1,3-diene;N-ethyl-N-(propan-2-yliminomethyl)propan-2-amine;gadolinium(3+);propane?
cyclopenta-1,3-diene;N-ethyl-N-(propan-2-yliminomethyl)propan-2-amine;gadolinium(3+);propane has a molecular weight of 420.70 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;N-ethyl-N-(propan-2-yliminomethyl)propan-2-amine;gadolinium(3+);propane is sourced from PubChem (CID 164523946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).