2-propyl-1-undecyl-1H-pyrrol-1-ium chloride

C18H34ClN — CID 171615349

IUPAC2-propyl-1-undecyl-1H-pyrrol-1-ium chloride
SMILESCCCCCCCCCCC[NH+]1C=CC=C1CCC.[Cl-]
InChIInChI=1S/C18H33N.ClH/c1-3-5-6-7-8-9-10-11-12-16-19-17-13-15-18(19)14-4-2;/h13,15,17H,3-12,14,16H2,1-2H3;1H
InChIKeyXTUJRQCVMUIBSM-UHFFFAOYSA-N
MW299.93 g/mol
LogP1.62
Rot. Bonds12

About 2-propyl-1-undecyl-1H-pyrrol-1-ium chloride

2-propyl-1-undecyl-1H-pyrrol-1-ium chloride (PubChem CID 171615349) has the molecular formula C18H34ClN and a molecular weight of 299.93 g/mol. Its IUPAC name is 2-propyl-1-undecyl-1H-pyrrol-1-ium chloride.

Molecular Properties

Compound Name2-propyl-1-undecyl-1H-pyrrol-1-ium chloride
PubChem CID171615349
Molecular FormulaC18H34ClN
Molecular Weight299.93 g/mol
Exact Mass299.24
IUPAC Name2-propyl-1-undecyl-1H-pyrrol-1-ium chloride
SMILESCCCCCCCCCCC[NH+]1C=CC=C1CCC.[Cl-]
InChIInChI=1S/C18H33N.ClH/c1-3-5-6-7-8-9-10-11-12-16-19-17-13-15-18(19)14-4-2;/h13,15,17H,3-12,14,16H2,1-2H3;1H
InChIKeyXTUJRQCVMUIBSM-UHFFFAOYSA-N
XLogP1.62
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.93
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-1-undecyl-1H-pyrrol-1-ium chloride?
The IUPAC name of 2-propyl-1-undecyl-1H-pyrrol-1-ium chloride (CID 171615349) is 2-propyl-1-undecyl-1H-pyrrol-1-ium chloride.
What is the SMILES notation for 2-propyl-1-undecyl-1H-pyrrol-1-ium chloride?
The canonical SMILES for 2-propyl-1-undecyl-1H-pyrrol-1-ium chloride is CCCCCCCCCCC[NH+]1C=CC=C1CCC.[Cl-].
What is the InChIKey of 2-propyl-1-undecyl-1H-pyrrol-1-ium chloride?
The InChIKey is XTUJRQCVMUIBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N.ClH/c1-3-5-6-7-8-9-10-11-12-16-19-17-13-15-18(19)14-4-2;/h13,15,17H,3-12,14,16H2,1-2H3;1H.
What are the key properties of 2-propyl-1-undecyl-1H-pyrrol-1-ium chloride?
2-propyl-1-undecyl-1H-pyrrol-1-ium chloride has a molecular weight of 299.93 g/mol, XLogP of 1.62, 12 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1-undecyl-1H-pyrrol-1-ium chloride is sourced from PubChem (CID 171615349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).