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

C28H58N2+2 — CID 90242090

IUPAC1-[6-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)hexyl]-3,4-diethyl-1-propylpyrrolidin-1-ium
SMILESCCC[N+]1(CCCCCC[N+]2(CCC)CC(CC)C(CC)C2)CC(CC)C(CC)C1
InChIInChI=1S/C28H58N2/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/q+2
InChIKeySMQTYMFLYDQUDX-UHFFFAOYSA-N
MW422.79 g/mol
LogP7.13
Rot. Bonds15

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

1-[6-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)hexyl]-3,4-diethyl-1-propylpyrrolidin-1-ium (PubChem CID 90242090) has the molecular formula C28H58N2+2 and a molecular weight of 422.79 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.

Molecular Properties

Compound Name1-[6-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)hexyl]-3,4-diethyl-1-propylpyrrolidin-1-ium
PubChem CID90242090
Molecular FormulaC28H58N2+2
Molecular Weight422.79 g/mol
Exact Mass422.46
IUPAC Name1-[6-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)hexyl]-3,4-diethyl-1-propylpyrrolidin-1-ium
SMILESCCC[N+]1(CCCCCC[N+]2(CCC)CC(CC)C(CC)C2)CC(CC)C(CC)C1
InChIInChI=1S/C28H58N2/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/q+2
InChIKeySMQTYMFLYDQUDX-UHFFFAOYSA-N
XLogP7.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.79
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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?
The IUPAC name of 1-[6-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)hexyl]-3,4-diethyl-1-propylpyrrolidin-1-ium (CID 90242090) is 1-[6-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)hexyl]-3,4-diethyl-1-propylpyrrolidin-1-ium.
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?
The canonical SMILES for 1-[6-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)hexyl]-3,4-diethyl-1-propylpyrrolidin-1-ium is CCC[N+]1(CCCCCC[N+]2(CCC)CC(CC)C(CC)C2)CC(CC)C(CC)C1.
What is the InChIKey of 1-[6-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)hexyl]-3,4-diethyl-1-propylpyrrolidin-1-ium?
The InChIKey is SMQTYMFLYDQUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58N2/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/q+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?
1-[6-(3,4-diethyl-1-propylpyrrolidin-1-ium-1-yl)hexyl]-3,4-diethyl-1-propylpyrrolidin-1-ium has a molecular weight of 422.79 g/mol, XLogP of 7.13, 15 rotatable bonds, 0 hydrogen bond donors, and 0 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 is sourced from PubChem (CID 90242090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).