2-[[3,5-bis[bis(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]cyclohexyl]-(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]-4-ethyl-3,5-dimethylpyrrolidine

C57H108N6 — CID 123988852

IUPAC2-[[3,5-bis[bis(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]cyclohexyl]-(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]-4-ethyl-3,5-dimethylpyrrolidine
SMILESCCC1C(C)NC(C(C2CC(C(C3NC(C)C(CC)C3C)C3NC(C)C(CC)C3C)CC(C(C3NC(C)C(CC)C3C)C3NC(C)C(CC)C3C)C2)C2NC(C)C(CC)C2C)C1C
InChIInChI=1S/C57H108N6/c1-19-43-28(7)52(58-34(43)13)49(53-29(8)44(20-2)35(14)59-53)40-25-41(50(54-30(9)45(21-3)36(15)60-54)55-31(10)46(22-4)37(16)61-55)27-42(26-40)51(56-32(11)47(23-5)38(17)62-56)57-33(12)48(24-6)39(18)63-57/h28-63H,19-27H2,1-18H3
InChIKeyYAKVTACCNOIWDH-UHFFFAOYSA-N
MW877.53 g/mol
LogP11.00
Rot. Bonds15

About 2-[[3,5-bis[bis(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]cyclohexyl]-(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]-4-ethyl-3,5-dimethylpyrrolidine

2-[[3,5-bis[bis(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]cyclohexyl]-(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]-4-ethyl-3,5-dimethylpyrrolidine (PubChem CID 123988852) has the molecular formula C57H108N6 and a molecular weight of 877.53 g/mol. Its IUPAC name is 2-[[3,5-bis[bis(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]cyclohexyl]-(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]-4-ethyl-3,5-dimethylpyrrolidine.

Molecular Properties

Compound Name2-[[3,5-bis[bis(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]cyclohexyl]-(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]-4-ethyl-3,5-dimethylpyrrolidine
PubChem CID123988852
Molecular FormulaC57H108N6
Molecular Weight877.53 g/mol
Exact Mass876.86
IUPAC Name2-[[3,5-bis[bis(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]cyclohexyl]-(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]-4-ethyl-3,5-dimethylpyrrolidine
SMILESCCC1C(C)NC(C(C2CC(C(C3NC(C)C(CC)C3C)C3NC(C)C(CC)C3C)CC(C(C3NC(C)C(CC)C3C)C3NC(C)C(CC)C3C)C2)C2NC(C)C(CC)C2C)C1C
InChIInChI=1S/C57H108N6/c1-19-43-28(7)52(58-34(43)13)49(53-29(8)44(20-2)35(14)59-53)40-25-41(50(54-30(9)45(21-3)36(15)60-54)55-31(10)46(22-4)37(16)61-55)27-42(26-40)51(56-32(11)47(23-5)38(17)62-56)57-33(12)48(24-6)39(18)63-57/h28-63H,19-27H2,1-18H3
InChIKeyYAKVTACCNOIWDH-UHFFFAOYSA-N
XLogP11.00
TPSA72.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.53
LogP ≤ 511.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[3,5-bis[bis(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]cyclohexyl]-(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]-4-ethyl-3,5-dimethylpyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis[bis(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]cyclohexyl]-(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]-4-ethyl-3,5-dimethylpyrrolidine?
The IUPAC name of 2-[[3,5-bis[bis(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]cyclohexyl]-(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]-4-ethyl-3,5-dimethylpyrrolidine (CID 123988852) is 2-[[3,5-bis[bis(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]cyclohexyl]-(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]-4-ethyl-3,5-dimethylpyrrolidine.
What is the SMILES notation for 2-[[3,5-bis[bis(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]cyclohexyl]-(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]-4-ethyl-3,5-dimethylpyrrolidine?
The canonical SMILES for 2-[[3,5-bis[bis(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]cyclohexyl]-(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]-4-ethyl-3,5-dimethylpyrrolidine is CCC1C(C)NC(C(C2CC(C(C3NC(C)C(CC)C3C)C3NC(C)C(CC)C3C)CC(C(C3NC(C)C(CC)C3C)C3NC(C)C(CC)C3C)C2)C2NC(C)C(CC)C2C)C1C.
What is the InChIKey of 2-[[3,5-bis[bis(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]cyclohexyl]-(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]-4-ethyl-3,5-dimethylpyrrolidine?
The InChIKey is YAKVTACCNOIWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H108N6/c1-19-43-28(7)52(58-34(43)13)49(53-29(8)44(20-2)35(14)59-53)40-25-41(50(54-30(9)45(21-3)36(15)60-54)55-31(10)46(22-4)37(16)61-55)27-42(26-40)51(56-32(11)47(23-5)38(17)62-56)57-33(12)48(24-6)39(18)63-57/h28-63H,19-27H2,1-18H3.
What are the key properties of 2-[[3,5-bis[bis(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]cyclohexyl]-(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]-4-ethyl-3,5-dimethylpyrrolidine?
2-[[3,5-bis[bis(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]cyclohexyl]-(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]-4-ethyl-3,5-dimethylpyrrolidine has a molecular weight of 877.53 g/mol, XLogP of 11.00, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis[bis(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]cyclohexyl]-(4-ethyl-3,5-dimethylpyrrolidin-2-yl)methyl]-4-ethyl-3,5-dimethylpyrrolidine is sourced from PubChem (CID 123988852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).