1-[6-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)hexyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide

C28H60N2O2 — CID 90242089

IUPAC1-[6-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)hexyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide
SMILESCCC[N+]1(CCCCCC[N+]2(CCC)CC(CC)C(CC)C2)CC(CC)C(CC)C1.[OH-].[OH-]
InChIInChI=1S/C28H58N2.2H2O/c1-7-17-29(21-25(9-3)26(10-4)22-29)19-15-13-14-16-20-30(18-8-2)23-27(11-5)28(12-6)24-30;;/h25-28H,7-24H2,1-6H3;2*1H2/q+2;;/p-2
InChIKeyDCTLKNMWZYNZJU-UHFFFAOYSA-L
MW456.80 g/mol
LogP6.78
Rot. Bonds15

About 1-[6-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)hexyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide

1-[6-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)hexyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide (PubChem CID 90242089) has the molecular formula C28H60N2O2 and a molecular weight of 456.80 g/mol. Its IUPAC name is 1-[6-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)hexyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide.

Molecular Properties

Compound Name1-[6-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)hexyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide
PubChem CID90242089
Molecular FormulaC28H60N2O2
Molecular Weight456.80 g/mol
Exact Mass456.47
IUPAC Name1-[6-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)hexyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide
SMILESCCC[N+]1(CCCCCC[N+]2(CCC)CC(CC)C(CC)C2)CC(CC)C(CC)C1.[OH-].[OH-]
InChIInChI=1S/C28H58N2.2H2O/c1-7-17-29(21-25(9-3)26(10-4)22-29)19-15-13-14-16-20-30(18-8-2)23-27(11-5)28(12-6)24-30;;/h25-28H,7-24H2,1-6H3;2*1H2/q+2;;/p-2
InChIKeyDCTLKNMWZYNZJU-UHFFFAOYSA-L
XLogP6.78
TPSA60.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.80
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)hexyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide?
The IUPAC name of 1-[6-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)hexyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide (CID 90242089) is 1-[6-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)hexyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide.
What is the SMILES notation for 1-[6-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)hexyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide?
The canonical SMILES for 1-[6-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)hexyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide is CCC[N+]1(CCCCCC[N+]2(CCC)CC(CC)C(CC)C2)CC(CC)C(CC)C1.[OH-].[OH-].
What is the InChIKey of 1-[6-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)hexyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide?
The InChIKey is DCTLKNMWZYNZJU-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H58N2.2H2O/c1-7-17-29(21-25(9-3)26(10-4)22-29)19-15-13-14-16-20-30(18-8-2)23-27(11-5)28(12-6)24-30;;/h25-28H,7-24H2,1-6H3;2*1H2/q+2;;/p-2.
What are the key properties of 1-[6-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)hexyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide?
1-[6-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)hexyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide has a molecular weight of 456.80 g/mol, XLogP of 6.78, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)hexyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide is sourced from PubChem (CID 90242089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).