bis(3-[(2S)-1-methylpyrrolidin-2-yl]pyridine);sulfuric acid

C20H30N4O4S — CID 2735101

IUPACbis(3-[(2S)-1-methylpyrrolidin-2-yl]pyridine);sulfuric acid
SMILESCN1CCC[C@H]1c1cccnc1.CN1CCC[C@H]1c1cccnc1.O=S(=O)(O)O
InChIInChI=1S/2C10H14N2.H2O4S/c2*1-12-7-3-5-10(12)9-4-2-6-11-8-9;1-5(2,3)4/h2*2,4,6,8,10H,3,5,7H2,1H3;(H2,1,2,3,4)/t2*10-;/m00./s1
InChIKeyIECQULMJVNSKDB-RCWTXCDDSA-N
MW422.55 g/mol
LogP3.04
Rot. Bonds2

About bis(3-[(2S)-1-methylpyrrolidin-2-yl]pyridine);sulfuric acid

bis(3-[(2S)-1-methylpyrrolidin-2-yl]pyridine);sulfuric acid (PubChem CID 2735101) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is bis(3-[(2S)-1-methylpyrrolidin-2-yl]pyridine);sulfuric acid.

Molecular Properties

Compound Namebis(3-[(2S)-1-methylpyrrolidin-2-yl]pyridine);sulfuric acid
PubChem CID2735101
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC Namebis(3-[(2S)-1-methylpyrrolidin-2-yl]pyridine);sulfuric acid
SMILESCN1CCC[C@H]1c1cccnc1.CN1CCC[C@H]1c1cccnc1.O=S(=O)(O)O
InChIInChI=1S/2C10H14N2.H2O4S/c2*1-12-7-3-5-10(12)9-4-2-6-11-8-9;1-5(2,3)4/h2*2,4,6,8,10H,3,5,7H2,1H3;(H2,1,2,3,4)/t2*10-;/m00./s1
InChIKeyIECQULMJVNSKDB-RCWTXCDDSA-N
XLogP3.04
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-[(2S)-1-methylpyrrolidin-2-yl]pyridine);sulfuric acid?
The IUPAC name of bis(3-[(2S)-1-methylpyrrolidin-2-yl]pyridine);sulfuric acid (CID 2735101) is bis(3-[(2S)-1-methylpyrrolidin-2-yl]pyridine);sulfuric acid.
What is the SMILES notation for bis(3-[(2S)-1-methylpyrrolidin-2-yl]pyridine);sulfuric acid?
The canonical SMILES for bis(3-[(2S)-1-methylpyrrolidin-2-yl]pyridine);sulfuric acid is CN1CCC[C@H]1c1cccnc1.CN1CCC[C@H]1c1cccnc1.O=S(=O)(O)O.
What is the InChIKey of bis(3-[(2S)-1-methylpyrrolidin-2-yl]pyridine);sulfuric acid?
The InChIKey is IECQULMJVNSKDB-RCWTXCDDSA-N. The full InChI is InChI=1S/2C10H14N2.H2O4S/c2*1-12-7-3-5-10(12)9-4-2-6-11-8-9;1-5(2,3)4/h2*2,4,6,8,10H,3,5,7H2,1H3;(H2,1,2,3,4)/t2*10-;/m00./s1.
What are the key properties of bis(3-[(2S)-1-methylpyrrolidin-2-yl]pyridine);sulfuric acid?
bis(3-[(2S)-1-methylpyrrolidin-2-yl]pyridine);sulfuric acid has a molecular weight of 422.55 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[(2S)-1-methylpyrrolidin-2-yl]pyridine);sulfuric acid is sourced from PubChem (CID 2735101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).