3-[1,3-bis(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl)propyl]-1-hexyl-2,2,5,5-tetramethylpyrrolidine

C45H89N3 — CID 122415003

IUPAC3-[1,3-bis(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl)propyl]-1-hexyl-2,2,5,5-tetramethylpyrrolidine
SMILESCCCCCCN1C(C)(C)CC(CCC(C2CC(C)(C)N(CCCCCC)C2(C)C)C2CC(C)(C)N(CCCCCC)C2(C)C)C1(C)C
InChIInChI=1S/C45H89N3/c1-16-19-22-25-30-46-40(4,5)33-36(43(46,10)11)28-29-37(38-34-41(6,7)47(44(38,12)13)31-26-23-20-17-2)39-35-42(8,9)48(45(39,14)15)32-27-24-21-18-3/h36-39H,16-35H2,1-15H3
InChIKeyPSBDOBDURRSYNM-UHFFFAOYSA-N
MW672.23 g/mol
LogP12.76
Rot. Bonds20

About 3-[1,3-bis(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl)propyl]-1-hexyl-2,2,5,5-tetramethylpyrrolidine

3-[1,3-bis(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl)propyl]-1-hexyl-2,2,5,5-tetramethylpyrrolidine (PubChem CID 122415003) has the molecular formula C45H89N3 and a molecular weight of 672.23 g/mol. Its IUPAC name is 3-[1,3-bis(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl)propyl]-1-hexyl-2,2,5,5-tetramethylpyrrolidine.

Molecular Properties

Compound Name3-[1,3-bis(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl)propyl]-1-hexyl-2,2,5,5-tetramethylpyrrolidine
PubChem CID122415003
Molecular FormulaC45H89N3
Molecular Weight672.23 g/mol
Exact Mass671.71
IUPAC Name3-[1,3-bis(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl)propyl]-1-hexyl-2,2,5,5-tetramethylpyrrolidine
SMILESCCCCCCN1C(C)(C)CC(CCC(C2CC(C)(C)N(CCCCCC)C2(C)C)C2CC(C)(C)N(CCCCCC)C2(C)C)C1(C)C
InChIInChI=1S/C45H89N3/c1-16-19-22-25-30-46-40(4,5)33-36(43(46,10)11)28-29-37(38-34-41(6,7)47(44(38,12)13)31-26-23-20-17-2)39-35-42(8,9)48(45(39,14)15)32-27-24-21-18-3/h36-39H,16-35H2,1-15H3
InChIKeyPSBDOBDURRSYNM-UHFFFAOYSA-N
XLogP12.76
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.23
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1,3-bis(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl)propyl]-1-hexyl-2,2,5,5-tetramethylpyrrolidine?
The IUPAC name of 3-[1,3-bis(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl)propyl]-1-hexyl-2,2,5,5-tetramethylpyrrolidine (CID 122415003) is 3-[1,3-bis(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl)propyl]-1-hexyl-2,2,5,5-tetramethylpyrrolidine.
What is the SMILES notation for 3-[1,3-bis(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl)propyl]-1-hexyl-2,2,5,5-tetramethylpyrrolidine?
The canonical SMILES for 3-[1,3-bis(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl)propyl]-1-hexyl-2,2,5,5-tetramethylpyrrolidine is CCCCCCN1C(C)(C)CC(CCC(C2CC(C)(C)N(CCCCCC)C2(C)C)C2CC(C)(C)N(CCCCCC)C2(C)C)C1(C)C.
What is the InChIKey of 3-[1,3-bis(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl)propyl]-1-hexyl-2,2,5,5-tetramethylpyrrolidine?
The InChIKey is PSBDOBDURRSYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H89N3/c1-16-19-22-25-30-46-40(4,5)33-36(43(46,10)11)28-29-37(38-34-41(6,7)47(44(38,12)13)31-26-23-20-17-2)39-35-42(8,9)48(45(39,14)15)32-27-24-21-18-3/h36-39H,16-35H2,1-15H3.
What are the key properties of 3-[1,3-bis(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl)propyl]-1-hexyl-2,2,5,5-tetramethylpyrrolidine?
3-[1,3-bis(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl)propyl]-1-hexyl-2,2,5,5-tetramethylpyrrolidine has a molecular weight of 672.23 g/mol, XLogP of 12.76, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-bis(1-hexyl-2,2,5,5-tetramethylpyrrolidin-3-yl)propyl]-1-hexyl-2,2,5,5-tetramethylpyrrolidine is sourced from PubChem (CID 122415003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).