lithium N-[(3,5-ditert-butylbenzene-6-id-1-yl)methyl]-N-propan-2-ylpropan-2-amine

C21H36LiN — CID 162411232

IUPAClithium N-[(3,5-ditert-butylbenzene-6-id-1-yl)methyl]-N-propan-2-ylpropan-2-amine
SMILESCC(C)N(Cc1[c-]c(C(C)(C)C)cc(C(C)(C)C)c1)C(C)C.[Li+]
InChIInChI=1S/C21H36N.Li/c1-15(2)22(16(3)4)14-17-11-18(20(5,6)7)13-19(12-17)21(8,9)10;/h11,13,15-16H,14H2,1-10H3;/q-1;+1
InChIKeyYYVKQIXFTIMHEJ-UHFFFAOYSA-N
MW309.47 g/mol
LogP2.70
Rot. Bonds4

About lithium N-[(3,5-ditert-butylbenzene-6-id-1-yl)methyl]-N-propan-2-ylpropan-2-amine

lithium N-[(3,5-ditert-butylbenzene-6-id-1-yl)methyl]-N-propan-2-ylpropan-2-amine (PubChem CID 162411232) has the molecular formula C21H36LiN and a molecular weight of 309.47 g/mol. Its IUPAC name is lithium N-[(3,5-ditert-butylbenzene-6-id-1-yl)methyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Namelithium N-[(3,5-ditert-butylbenzene-6-id-1-yl)methyl]-N-propan-2-ylpropan-2-amine
PubChem CID162411232
Molecular FormulaC21H36LiN
Molecular Weight309.47 g/mol
Exact Mass309.30
IUPAC Namelithium N-[(3,5-ditert-butylbenzene-6-id-1-yl)methyl]-N-propan-2-ylpropan-2-amine
SMILESCC(C)N(Cc1[c-]c(C(C)(C)C)cc(C(C)(C)C)c1)C(C)C.[Li+]
InChIInChI=1S/C21H36N.Li/c1-15(2)22(16(3)4)14-17-11-18(20(5,6)7)13-19(12-17)21(8,9)10;/h11,13,15-16H,14H2,1-10H3;/q-1;+1
InChIKeyYYVKQIXFTIMHEJ-UHFFFAOYSA-N
XLogP2.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 lithium N-[(3,5-ditert-butylbenzene-6-id-1-yl)methyl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of lithium N-[(3,5-ditert-butylbenzene-6-id-1-yl)methyl]-N-propan-2-ylpropan-2-amine (CID 162411232) is lithium N-[(3,5-ditert-butylbenzene-6-id-1-yl)methyl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for lithium N-[(3,5-ditert-butylbenzene-6-id-1-yl)methyl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for lithium N-[(3,5-ditert-butylbenzene-6-id-1-yl)methyl]-N-propan-2-ylpropan-2-amine is CC(C)N(Cc1[c-]c(C(C)(C)C)cc(C(C)(C)C)c1)C(C)C.[Li+].
What is the InChIKey of lithium N-[(3,5-ditert-butylbenzene-6-id-1-yl)methyl]-N-propan-2-ylpropan-2-amine?
The InChIKey is YYVKQIXFTIMHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N.Li/c1-15(2)22(16(3)4)14-17-11-18(20(5,6)7)13-19(12-17)21(8,9)10;/h11,13,15-16H,14H2,1-10H3;/q-1;+1.
What are the key properties of lithium N-[(3,5-ditert-butylbenzene-6-id-1-yl)methyl]-N-propan-2-ylpropan-2-amine?
lithium N-[(3,5-ditert-butylbenzene-6-id-1-yl)methyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 309.47 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium N-[(3,5-ditert-butylbenzene-6-id-1-yl)methyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 162411232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).