1-[3-(2,2-dimethylpropyl)-4-[4-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2,3,3-tetramethylbutyl]pyrrolidin-1-yl]-3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropan-2-ol

C40H80N3O3+ — CID 143454858

IUPAC1-[3-(2,2-dimethylpropyl)-4-[4-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2,3,3-tetramethylbutyl]pyrrolidin-1-yl]-3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropan-2-ol
SMILESCC(C)(C)CC1CN(CC(O)COC2CC(C)(C)N(O)C(C)(C)C2)CC1CC(C)(C)C(C)(C)CC1C[N+](C)(C)CC1CC(C)(C)C
InChIInChI=1S/C40H80N3O3/c1-35(2,3)17-29-23-41(25-33(44)28-46-34-21-39(11,12)42(45)40(13,14)22-34)24-30(29)19-37(7,8)38(9,10)20-32-27-43(15,16)26-31(32)18-36(4,5)6/h29-34,44-45H,17-28H2,1-16H3/q+1
InChIKeyDWCOVUZKHDBSFL-UHFFFAOYSA-N
MW651.10 g/mol
LogP8.35
Rot. Bonds12

About 1-[3-(2,2-dimethylpropyl)-4-[4-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2,3,3-tetramethylbutyl]pyrrolidin-1-yl]-3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropan-2-ol

1-[3-(2,2-dimethylpropyl)-4-[4-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2,3,3-tetramethylbutyl]pyrrolidin-1-yl]-3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropan-2-ol (PubChem CID 143454858) has the molecular formula C40H80N3O3+ and a molecular weight of 651.10 g/mol. Its IUPAC name is 1-[3-(2,2-dimethylpropyl)-4-[4-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2,3,3-tetramethylbutyl]pyrrolidin-1-yl]-3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropan-2-ol.

Molecular Properties

Compound Name1-[3-(2,2-dimethylpropyl)-4-[4-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2,3,3-tetramethylbutyl]pyrrolidin-1-yl]-3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropan-2-ol
PubChem CID143454858
Molecular FormulaC40H80N3O3+
Molecular Weight651.10 g/mol
Exact Mass650.62
IUPAC Name1-[3-(2,2-dimethylpropyl)-4-[4-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2,3,3-tetramethylbutyl]pyrrolidin-1-yl]-3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropan-2-ol
SMILESCC(C)(C)CC1CN(CC(O)COC2CC(C)(C)N(O)C(C)(C)C2)CC1CC(C)(C)C(C)(C)CC1C[N+](C)(C)CC1CC(C)(C)C
InChIInChI=1S/C40H80N3O3/c1-35(2,3)17-29-23-41(25-33(44)28-46-34-21-39(11,12)42(45)40(13,14)22-34)24-30(29)19-37(7,8)38(9,10)20-32-27-43(15,16)26-31(32)18-36(4,5)6/h29-34,44-45H,17-28H2,1-16H3/q+1
InChIKeyDWCOVUZKHDBSFL-UHFFFAOYSA-N
XLogP8.35
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.10
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-dimethylpropyl)-4-[4-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2,3,3-tetramethylbutyl]pyrrolidin-1-yl]-3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropan-2-ol?
The IUPAC name of 1-[3-(2,2-dimethylpropyl)-4-[4-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2,3,3-tetramethylbutyl]pyrrolidin-1-yl]-3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropan-2-ol (CID 143454858) is 1-[3-(2,2-dimethylpropyl)-4-[4-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2,3,3-tetramethylbutyl]pyrrolidin-1-yl]-3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropan-2-ol.
What is the SMILES notation for 1-[3-(2,2-dimethylpropyl)-4-[4-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2,3,3-tetramethylbutyl]pyrrolidin-1-yl]-3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropan-2-ol?
The canonical SMILES for 1-[3-(2,2-dimethylpropyl)-4-[4-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2,3,3-tetramethylbutyl]pyrrolidin-1-yl]-3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropan-2-ol is CC(C)(C)CC1CN(CC(O)COC2CC(C)(C)N(O)C(C)(C)C2)CC1CC(C)(C)C(C)(C)CC1C[N+](C)(C)CC1CC(C)(C)C.
What is the InChIKey of 1-[3-(2,2-dimethylpropyl)-4-[4-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2,3,3-tetramethylbutyl]pyrrolidin-1-yl]-3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropan-2-ol?
The InChIKey is DWCOVUZKHDBSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80N3O3/c1-35(2,3)17-29-23-41(25-33(44)28-46-34-21-39(11,12)42(45)40(13,14)22-34)24-30(29)19-37(7,8)38(9,10)20-32-27-43(15,16)26-31(32)18-36(4,5)6/h29-34,44-45H,17-28H2,1-16H3/q+1.
What are the key properties of 1-[3-(2,2-dimethylpropyl)-4-[4-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2,3,3-tetramethylbutyl]pyrrolidin-1-yl]-3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropan-2-ol?
1-[3-(2,2-dimethylpropyl)-4-[4-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2,3,3-tetramethylbutyl]pyrrolidin-1-yl]-3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropan-2-ol has a molecular weight of 651.10 g/mol, XLogP of 8.35, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-dimethylpropyl)-4-[4-[4-(2,2-dimethylpropyl)-1,1-dimethylpyrrolidin-1-ium-3-yl]-2,2,3,3-tetramethylbutyl]pyrrolidin-1-yl]-3-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxypropan-2-ol is sourced from PubChem (CID 143454858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).