2,2,4-trimethyl-6-[3-[(2,2,4-trimethyl-1H-quinolin-6-yl)oxy]-2,2-bis[(2,2,4-trimethyl-1H-quinolin-6-yl)oxymethyl]propoxy]-1H-quinoline

C53H64N4O4 — CID 70527981

IUPAC2,2,4-trimethyl-6-[3-[(2,2,4-trimethyl-1H-quinolin-6-yl)oxy]-2,2-bis[(2,2,4-trimethyl-1H-quinolin-6-yl)oxymethyl]propoxy]-1H-quinoline
SMILESCC1=CC(C)(C)Nc2ccc(OCC(COc3ccc4c(c3)C(C)=CC(C)(C)N4)(COc3ccc4c(c3)C(C)=CC(C)(C)N4)COc3ccc4c(c3)C(C)=CC(C)(C)N4)cc21
InChIInChI=1S/C53H64N4O4/c1-33-25-49(5,6)54-45-17-13-37(21-41(33)45)58-29-53(30-59-38-14-18-46-42(22-38)34(2)26-50(7,8)55-46,31-60-39-15-19-47-43(23-39)35(3)27-51(9,10)56-47)32-61-40-16-20-48-44(24-40)36(4)28-52(11,12)57-48/h13-28,54-57H,29-32H2,1-12H3
InChIKeyAWPBCSRDQNRMBS-UHFFFAOYSA-N
MW821.12 g/mol
LogP12.72
Rot. Bonds12

About 2,2,4-trimethyl-6-[3-[(2,2,4-trimethyl-1H-quinolin-6-yl)oxy]-2,2-bis[(2,2,4-trimethyl-1H-quinolin-6-yl)oxymethyl]propoxy]-1H-quinoline

2,2,4-trimethyl-6-[3-[(2,2,4-trimethyl-1H-quinolin-6-yl)oxy]-2,2-bis[(2,2,4-trimethyl-1H-quinolin-6-yl)oxymethyl]propoxy]-1H-quinoline (PubChem CID 70527981) has the molecular formula C53H64N4O4 and a molecular weight of 821.12 g/mol. Its IUPAC name is 2,2,4-trimethyl-6-[3-[(2,2,4-trimethyl-1H-quinolin-6-yl)oxy]-2,2-bis[(2,2,4-trimethyl-1H-quinolin-6-yl)oxymethyl]propoxy]-1H-quinoline.

Molecular Properties

Compound Name2,2,4-trimethyl-6-[3-[(2,2,4-trimethyl-1H-quinolin-6-yl)oxy]-2,2-bis[(2,2,4-trimethyl-1H-quinolin-6-yl)oxymethyl]propoxy]-1H-quinoline
PubChem CID70527981
Molecular FormulaC53H64N4O4
Molecular Weight821.12 g/mol
Exact Mass820.49
IUPAC Name2,2,4-trimethyl-6-[3-[(2,2,4-trimethyl-1H-quinolin-6-yl)oxy]-2,2-bis[(2,2,4-trimethyl-1H-quinolin-6-yl)oxymethyl]propoxy]-1H-quinoline
SMILESCC1=CC(C)(C)Nc2ccc(OCC(COc3ccc4c(c3)C(C)=CC(C)(C)N4)(COc3ccc4c(c3)C(C)=CC(C)(C)N4)COc3ccc4c(c3)C(C)=CC(C)(C)N4)cc21
InChIInChI=1S/C53H64N4O4/c1-33-25-49(5,6)54-45-17-13-37(21-41(33)45)58-29-53(30-59-38-14-18-46-42(22-38)34(2)26-50(7,8)55-46,31-60-39-15-19-47-43(23-39)35(3)27-51(9,10)56-47)32-61-40-16-20-48-44(24-40)36(4)28-52(11,12)57-48/h13-28,54-57H,29-32H2,1-12H3
InChIKeyAWPBCSRDQNRMBS-UHFFFAOYSA-N
XLogP12.72
TPSA85.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.12
LogP ≤ 512.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-6-[3-[(2,2,4-trimethyl-1H-quinolin-6-yl)oxy]-2,2-bis[(2,2,4-trimethyl-1H-quinolin-6-yl)oxymethyl]propoxy]-1H-quinoline?
The IUPAC name of 2,2,4-trimethyl-6-[3-[(2,2,4-trimethyl-1H-quinolin-6-yl)oxy]-2,2-bis[(2,2,4-trimethyl-1H-quinolin-6-yl)oxymethyl]propoxy]-1H-quinoline (CID 70527981) is 2,2,4-trimethyl-6-[3-[(2,2,4-trimethyl-1H-quinolin-6-yl)oxy]-2,2-bis[(2,2,4-trimethyl-1H-quinolin-6-yl)oxymethyl]propoxy]-1H-quinoline.
What is the SMILES notation for 2,2,4-trimethyl-6-[3-[(2,2,4-trimethyl-1H-quinolin-6-yl)oxy]-2,2-bis[(2,2,4-trimethyl-1H-quinolin-6-yl)oxymethyl]propoxy]-1H-quinoline?
The canonical SMILES for 2,2,4-trimethyl-6-[3-[(2,2,4-trimethyl-1H-quinolin-6-yl)oxy]-2,2-bis[(2,2,4-trimethyl-1H-quinolin-6-yl)oxymethyl]propoxy]-1H-quinoline is CC1=CC(C)(C)Nc2ccc(OCC(COc3ccc4c(c3)C(C)=CC(C)(C)N4)(COc3ccc4c(c3)C(C)=CC(C)(C)N4)COc3ccc4c(c3)C(C)=CC(C)(C)N4)cc21.
What is the InChIKey of 2,2,4-trimethyl-6-[3-[(2,2,4-trimethyl-1H-quinolin-6-yl)oxy]-2,2-bis[(2,2,4-trimethyl-1H-quinolin-6-yl)oxymethyl]propoxy]-1H-quinoline?
The InChIKey is AWPBCSRDQNRMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H64N4O4/c1-33-25-49(5,6)54-45-17-13-37(21-41(33)45)58-29-53(30-59-38-14-18-46-42(22-38)34(2)26-50(7,8)55-46,31-60-39-15-19-47-43(23-39)35(3)27-51(9,10)56-47)32-61-40-16-20-48-44(24-40)36(4)28-52(11,12)57-48/h13-28,54-57H,29-32H2,1-12H3.
What are the key properties of 2,2,4-trimethyl-6-[3-[(2,2,4-trimethyl-1H-quinolin-6-yl)oxy]-2,2-bis[(2,2,4-trimethyl-1H-quinolin-6-yl)oxymethyl]propoxy]-1H-quinoline?
2,2,4-trimethyl-6-[3-[(2,2,4-trimethyl-1H-quinolin-6-yl)oxy]-2,2-bis[(2,2,4-trimethyl-1H-quinolin-6-yl)oxymethyl]propoxy]-1H-quinoline has a molecular weight of 821.12 g/mol, XLogP of 12.72, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-6-[3-[(2,2,4-trimethyl-1H-quinolin-6-yl)oxy]-2,2-bis[(2,2,4-trimethyl-1H-quinolin-6-yl)oxymethyl]propoxy]-1H-quinoline is sourced from PubChem (CID 70527981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).