1-[5-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide

C27H58N2O2 — CID 118511784

IUPAC1-[5-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide
SMILESCCC[N+]1(CCCCC[N+]2(CCC)CC(CC)C(CC)C2)CC(CC)C(CC)C1.[OH-].[OH-]
InChIInChI=1S/C27H56N2.2H2O/c1-7-16-28(20-24(9-3)25(10-4)21-28)18-14-13-15-19-29(17-8-2)22-26(11-5)27(12-6)23-29;;/h24-27H,7-23H2,1-6H3;2*1H2/q+2;;/p-2
InChIKeyZXZUURVUNWJXOP-UHFFFAOYSA-L
MW442.77 g/mol
LogP6.39
Rot. Bonds14

About 1-[5-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide

1-[5-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide (PubChem CID 118511784) has the molecular formula C27H58N2O2 and a molecular weight of 442.77 g/mol. Its IUPAC name is 1-[5-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide.

Molecular Properties

Compound Name1-[5-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide
PubChem CID118511784
Molecular FormulaC27H58N2O2
Molecular Weight442.77 g/mol
Exact Mass442.45
IUPAC Name1-[5-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide
SMILESCCC[N+]1(CCCCC[N+]2(CCC)CC(CC)C(CC)C2)CC(CC)C(CC)C1.[OH-].[OH-]
InChIInChI=1S/C27H56N2.2H2O/c1-7-16-28(20-24(9-3)25(10-4)21-28)18-14-13-15-19-29(17-8-2)22-26(11-5)27(12-6)23-29;;/h24-27H,7-23H2,1-6H3;2*1H2/q+2;;/p-2
InChIKeyZXZUURVUNWJXOP-UHFFFAOYSA-L
XLogP6.39
TPSA60.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.77
LogP ≤ 56.39
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-[5-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide?
The IUPAC name of 1-[5-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide (CID 118511784) is 1-[5-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide.
What is the SMILES notation for 1-[5-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide?
The canonical SMILES for 1-[5-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide is CCC[N+]1(CCCCC[N+]2(CCC)CC(CC)C(CC)C2)CC(CC)C(CC)C1.[OH-].[OH-].
What is the InChIKey of 1-[5-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide?
The InChIKey is ZXZUURVUNWJXOP-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H56N2.2H2O/c1-7-16-28(20-24(9-3)25(10-4)21-28)18-14-13-15-19-29(17-8-2)22-26(11-5)27(12-6)23-29;;/h24-27H,7-23H2,1-6H3;2*1H2/q+2;;/p-2.
What are the key properties of 1-[5-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide?
1-[5-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide has a molecular weight of 442.77 g/mol, XLogP of 6.39, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)pentyl]-3,4-diethyl-1-propylpyrrolidin-1-ium dihydroxide is sourced from PubChem (CID 118511784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).