CID 163222924

C34H45F3Li2N4O3-4 — CID 163222924

IUPAC—
SMILESCC(C)(C)O[C-]=O.Cc1ccc[c-]c1C(F)(F)F.[CH2-]Cc1c([CH2-])nc(OCC23CCCN2CCC3)nc1N1C[CH-]CC[CH-]C1.[Li+].[Li+]
InChIInChI=1S/C21H30N4O.C8H6F3.C5H9O2.2Li/c1-3-18-17(2)22-20(23-19(18)24-12-6-4-5-7-13-24)26-16-21-10-8-14-25(21)15-9-11-21;1-6-4-2-3-5-7(6)8(9,10)11;1-5(2,3)7-4-6;;/h6-7H,1-5,8-16H2;2-4H,1H3;1-3H3;;/q-4;2*-1;2*+1
InChIKeyRTWSTGCQNNMHEW-UHFFFAOYSA-N
MW628.64 g/mol
LogP0.74
Rot. Bonds6

About CID 163222924

CID 163222924 (PubChem CID 163222924) has the molecular formula C34H45F3Li2N4O3-4 and a molecular weight of 628.64 g/mol.

Molecular Properties

Compound NameCID 163222924
PubChem CID163222924
Molecular FormulaC34H45F3Li2N4O3-4
Molecular Weight628.64 g/mol
Exact Mass628.38
IUPAC Name—
SMILESCC(C)(C)O[C-]=O.Cc1ccc[c-]c1C(F)(F)F.[CH2-]Cc1c([CH2-])nc(OCC23CCCN2CCC3)nc1N1C[CH-]CC[CH-]C1.[Li+].[Li+]
InChIInChI=1S/C21H30N4O.C8H6F3.C5H9O2.2Li/c1-3-18-17(2)22-20(23-19(18)24-12-6-4-5-7-13-24)26-16-21-10-8-14-25(21)15-9-11-21;1-6-4-2-3-5-7(6)8(9,10)11;1-5(2,3)7-4-6;;/h6-7H,1-5,8-16H2;2-4H,1H3;1-3H3;;/q-4;2*-1;2*+1
InChIKeyRTWSTGCQNNMHEW-UHFFFAOYSA-N
XLogP0.74
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.64
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 163222924?
The IUPAC name of CID 163222924 (CID 163222924) is not available.
What is the SMILES notation for CID 163222924?
The canonical SMILES for CID 163222924 is CC(C)(C)O[C-]=O.Cc1ccc[c-]c1C(F)(F)F.[CH2-]Cc1c([CH2-])nc(OCC23CCCN2CCC3)nc1N1C[CH-]CC[CH-]C1.[Li+].[Li+].
What is the InChIKey of CID 163222924?
The InChIKey is RTWSTGCQNNMHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O.C8H6F3.C5H9O2.2Li/c1-3-18-17(2)22-20(23-19(18)24-12-6-4-5-7-13-24)26-16-21-10-8-14-25(21)15-9-11-21;1-6-4-2-3-5-7(6)8(9,10)11;1-5(2,3)7-4-6;;/h6-7H,1-5,8-16H2;2-4H,1H3;1-3H3;;/q-4;2*-1;2*+1.
What are the key properties of CID 163222924?
CID 163222924 has a molecular weight of 628.64 g/mol, XLogP of 0.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163222924 is sourced from PubChem (CID 163222924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).