1-pentyl-1-[5-(1-pentylpyrrolidin-1-ium-1-yl)pentan-2-yl]pyrrolidin-1-ium

C23H48N2+2 — CID 90242165

IUPAC1-pentyl-1-[5-(1-pentylpyrrolidin-1-ium-1-yl)pentan-2-yl]pyrrolidin-1-ium
SMILESCCCCC[N+]1(CCCC(C)[N+]2(CCCCC)CCCC2)CCCC1
InChIInChI=1S/C23H48N2/c1-4-6-8-16-24(17-10-11-18-24)19-14-15-23(3)25(20-9-7-5-2)21-12-13-22-25/h23H,4-22H2,1-3H3/q+2
InChIKeyISRPWJLZLAYHBX-UHFFFAOYSA-N
MW352.65 g/mol
LogP5.76
Rot. Bonds13

About 1-pentyl-1-[5-(1-pentylpyrrolidin-1-ium-1-yl)pentan-2-yl]pyrrolidin-1-ium

1-pentyl-1-[5-(1-pentylpyrrolidin-1-ium-1-yl)pentan-2-yl]pyrrolidin-1-ium (PubChem CID 90242165) has the molecular formula C23H48N2+2 and a molecular weight of 352.65 g/mol. Its IUPAC name is 1-pentyl-1-[5-(1-pentylpyrrolidin-1-ium-1-yl)pentan-2-yl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-pentyl-1-[5-(1-pentylpyrrolidin-1-ium-1-yl)pentan-2-yl]pyrrolidin-1-ium
PubChem CID90242165
Molecular FormulaC23H48N2+2
Molecular Weight352.65 g/mol
Exact Mass352.38
IUPAC Name1-pentyl-1-[5-(1-pentylpyrrolidin-1-ium-1-yl)pentan-2-yl]pyrrolidin-1-ium
SMILESCCCCC[N+]1(CCCC(C)[N+]2(CCCCC)CCCC2)CCCC1
InChIInChI=1S/C23H48N2/c1-4-6-8-16-24(17-10-11-18-24)19-14-15-23(3)25(20-9-7-5-2)21-12-13-22-25/h23H,4-22H2,1-3H3/q+2
InChIKeyISRPWJLZLAYHBX-UHFFFAOYSA-N
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.65
LogP ≤ 55.76
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-pentyl-1-[5-(1-pentylpyrrolidin-1-ium-1-yl)pentan-2-yl]pyrrolidin-1-ium?
The IUPAC name of 1-pentyl-1-[5-(1-pentylpyrrolidin-1-ium-1-yl)pentan-2-yl]pyrrolidin-1-ium (CID 90242165) is 1-pentyl-1-[5-(1-pentylpyrrolidin-1-ium-1-yl)pentan-2-yl]pyrrolidin-1-ium.
What is the SMILES notation for 1-pentyl-1-[5-(1-pentylpyrrolidin-1-ium-1-yl)pentan-2-yl]pyrrolidin-1-ium?
The canonical SMILES for 1-pentyl-1-[5-(1-pentylpyrrolidin-1-ium-1-yl)pentan-2-yl]pyrrolidin-1-ium is CCCCC[N+]1(CCCC(C)[N+]2(CCCCC)CCCC2)CCCC1.
What is the InChIKey of 1-pentyl-1-[5-(1-pentylpyrrolidin-1-ium-1-yl)pentan-2-yl]pyrrolidin-1-ium?
The InChIKey is ISRPWJLZLAYHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N2/c1-4-6-8-16-24(17-10-11-18-24)19-14-15-23(3)25(20-9-7-5-2)21-12-13-22-25/h23H,4-22H2,1-3H3/q+2.
What are the key properties of 1-pentyl-1-[5-(1-pentylpyrrolidin-1-ium-1-yl)pentan-2-yl]pyrrolidin-1-ium?
1-pentyl-1-[5-(1-pentylpyrrolidin-1-ium-1-yl)pentan-2-yl]pyrrolidin-1-ium has a molecular weight of 352.65 g/mol, XLogP of 5.76, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-1-[5-(1-pentylpyrrolidin-1-ium-1-yl)pentan-2-yl]pyrrolidin-1-ium is sourced from PubChem (CID 90242165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).