lithium 1-[3-[(dimethylamino)methyl]-5-ethynyl-2-iodophenyl]-N,N-dimethylmethanamine

C14H18ILiN2 — CID 15884419

IUPAClithium 1-[3-[(dimethylamino)methyl]-5-ethynyl-2-iodophenyl]-N,N-dimethylmethanamine
SMILES[C-]#Cc1cc(CN(C)C)c(I)c(CN(C)C)c1.[Li+]
InChIInChI=1S/C14H18IN2.Li/c1-6-11-7-12(9-16(2)3)14(15)13(8-11)10-17(4)5;/h7-8H,9-10H2,2-5H3;/q-1;+1
InChIKeyWFFCNTNWNWIRTC-UHFFFAOYSA-N
MW348.16 g/mol
LogP-0.64
Rot. Bonds4

About lithium 1-[3-[(dimethylamino)methyl]-5-ethynyl-2-iodophenyl]-N,N-dimethylmethanamine

lithium 1-[3-[(dimethylamino)methyl]-5-ethynyl-2-iodophenyl]-N,N-dimethylmethanamine (PubChem CID 15884419) has the molecular formula C14H18ILiN2 and a molecular weight of 348.16 g/mol. Its IUPAC name is lithium 1-[3-[(dimethylamino)methyl]-5-ethynyl-2-iodophenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Namelithium 1-[3-[(dimethylamino)methyl]-5-ethynyl-2-iodophenyl]-N,N-dimethylmethanamine
PubChem CID15884419
Molecular FormulaC14H18ILiN2
Molecular Weight348.16 g/mol
Exact Mass348.07
IUPAC Namelithium 1-[3-[(dimethylamino)methyl]-5-ethynyl-2-iodophenyl]-N,N-dimethylmethanamine
SMILES[C-]#Cc1cc(CN(C)C)c(I)c(CN(C)C)c1.[Li+]
InChIInChI=1S/C14H18IN2.Li/c1-6-11-7-12(9-16(2)3)14(15)13(8-11)10-17(4)5;/h7-8H,9-10H2,2-5H3;/q-1;+1
InChIKeyWFFCNTNWNWIRTC-UHFFFAOYSA-N
XLogP-0.64
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 1-[3-[(dimethylamino)methyl]-5-ethynyl-2-iodophenyl]-N,N-dimethylmethanamine?
The IUPAC name of lithium 1-[3-[(dimethylamino)methyl]-5-ethynyl-2-iodophenyl]-N,N-dimethylmethanamine (CID 15884419) is lithium 1-[3-[(dimethylamino)methyl]-5-ethynyl-2-iodophenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for lithium 1-[3-[(dimethylamino)methyl]-5-ethynyl-2-iodophenyl]-N,N-dimethylmethanamine?
The canonical SMILES for lithium 1-[3-[(dimethylamino)methyl]-5-ethynyl-2-iodophenyl]-N,N-dimethylmethanamine is [C-]#Cc1cc(CN(C)C)c(I)c(CN(C)C)c1.[Li+].
What is the InChIKey of lithium 1-[3-[(dimethylamino)methyl]-5-ethynyl-2-iodophenyl]-N,N-dimethylmethanamine?
The InChIKey is WFFCNTNWNWIRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN2.Li/c1-6-11-7-12(9-16(2)3)14(15)13(8-11)10-17(4)5;/h7-8H,9-10H2,2-5H3;/q-1;+1.
What are the key properties of lithium 1-[3-[(dimethylamino)methyl]-5-ethynyl-2-iodophenyl]-N,N-dimethylmethanamine?
lithium 1-[3-[(dimethylamino)methyl]-5-ethynyl-2-iodophenyl]-N,N-dimethylmethanamine has a molecular weight of 348.16 g/mol, XLogP of -0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-[3-[(dimethylamino)methyl]-5-ethynyl-2-iodophenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 15884419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).