dilithium;2,4-ditert-butyl-6-(N-propan-2-yl-C-propan-2-ylazanidylcarbonimidoyl)phenolate;oxolane

C33H58Li2N2O4 — CID 139098526

IUPACdilithium;2,4-ditert-butyl-6-(N-propan-2-yl-C-propan-2-ylazanidylcarbonimidoyl)phenolate;oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.CC(C)/N=C(/[N-]C(C)C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[Li+].[Li+]
InChIInChI=1S/C21H35N2O.3C4H8O.2Li/c1-13(2)22-19(23-14(3)4)16-11-15(20(5,6)7)12-17(18(16)24)21(8,9)10;3*1-2-4-5-3-1;;/h11-14H,1-10H3,(H-,22,23,24);3*1-4H2;;/q-1;;;;2*+1/p-1
InChIKeyBYWFJFCRYYDQKQ-UHFFFAOYSA-M
MW560.72 g/mol
LogP1.69
Rot. Bonds3

About dilithium;2,4-ditert-butyl-6-(N-propan-2-yl-C-propan-2-ylazanidylcarbonimidoyl)phenolate;oxolane

dilithium;2,4-ditert-butyl-6-(N-propan-2-yl-C-propan-2-ylazanidylcarbonimidoyl)phenolate;oxolane (PubChem CID 139098526) has the molecular formula C33H58Li2N2O4 and a molecular weight of 560.72 g/mol. Its IUPAC name is dilithium;2,4-ditert-butyl-6-(N-propan-2-yl-C-propan-2-ylazanidylcarbonimidoyl)phenolate;oxolane.

Molecular Properties

Compound Namedilithium;2,4-ditert-butyl-6-(N-propan-2-yl-C-propan-2-ylazanidylcarbonimidoyl)phenolate;oxolane
PubChem CID139098526
Molecular FormulaC33H58Li2N2O4
Molecular Weight560.72 g/mol
Exact Mass560.47
IUPAC Namedilithium;2,4-ditert-butyl-6-(N-propan-2-yl-C-propan-2-ylazanidylcarbonimidoyl)phenolate;oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.CC(C)/N=C(/[N-]C(C)C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[Li+].[Li+]
InChIInChI=1S/C21H35N2O.3C4H8O.2Li/c1-13(2)22-19(23-14(3)4)16-11-15(20(5,6)7)12-17(18(16)24)21(8,9)10;3*1-2-4-5-3-1;;/h11-14H,1-10H3,(H-,22,23,24);3*1-4H2;;/q-1;;;;2*+1/p-1
InChIKeyBYWFJFCRYYDQKQ-UHFFFAOYSA-M
XLogP1.69
TPSA77.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.72
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dilithium;2,4-ditert-butyl-6-(N-propan-2-yl-C-propan-2-ylazanidylcarbonimidoyl)phenolate;oxolane?
The IUPAC name of dilithium;2,4-ditert-butyl-6-(N-propan-2-yl-C-propan-2-ylazanidylcarbonimidoyl)phenolate;oxolane (CID 139098526) is dilithium;2,4-ditert-butyl-6-(N-propan-2-yl-C-propan-2-ylazanidylcarbonimidoyl)phenolate;oxolane.
What is the SMILES notation for dilithium;2,4-ditert-butyl-6-(N-propan-2-yl-C-propan-2-ylazanidylcarbonimidoyl)phenolate;oxolane?
The canonical SMILES for dilithium;2,4-ditert-butyl-6-(N-propan-2-yl-C-propan-2-ylazanidylcarbonimidoyl)phenolate;oxolane is C1CCOC1.C1CCOC1.C1CCOC1.CC(C)/N=C(/[N-]C(C)C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-].[Li+].[Li+].
What is the InChIKey of dilithium;2,4-ditert-butyl-6-(N-propan-2-yl-C-propan-2-ylazanidylcarbonimidoyl)phenolate;oxolane?
The InChIKey is BYWFJFCRYYDQKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H35N2O.3C4H8O.2Li/c1-13(2)22-19(23-14(3)4)16-11-15(20(5,6)7)12-17(18(16)24)21(8,9)10;3*1-2-4-5-3-1;;/h11-14H,1-10H3,(H-,22,23,24);3*1-4H2;;/q-1;;;;2*+1/p-1.
What are the key properties of dilithium;2,4-ditert-butyl-6-(N-propan-2-yl-C-propan-2-ylazanidylcarbonimidoyl)phenolate;oxolane?
dilithium;2,4-ditert-butyl-6-(N-propan-2-yl-C-propan-2-ylazanidylcarbonimidoyl)phenolate;oxolane has a molecular weight of 560.72 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;2,4-ditert-butyl-6-(N-propan-2-yl-C-propan-2-ylazanidylcarbonimidoyl)phenolate;oxolane is sourced from PubChem (CID 139098526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).