bis(1-methyl-N-(3-morpholin-4-ylpropyl)pyridin-1-ium-2-amine);iodide;hydrochloride

C26H45ClIN6O2+ — CID 126456700

IUPACbis(1-methyl-N-(3-morpholin-4-ylpropyl)pyridin-1-ium-2-amine);iodide;hydrochloride
SMILESC[n+]1ccccc1NCCCN1CCOCC1.C[n+]1ccccc1NCCCN1CCOCC1.Cl.[I-]
InChIInChI=1S/2C13H21N3O.ClH.HI/c2*1-15-7-3-2-5-13(15)14-6-4-8-16-9-11-17-12-10-16;;/h2*2-3,5,7H,4,6,8-12H2,1H3;2*1H/p+1
InChIKeyNBVUERYTEIWTET-UHFFFAOYSA-O
MW636.04 g/mol
LogP-1.28
Rot. Bonds10

About bis(1-methyl-N-(3-morpholin-4-ylpropyl)pyridin-1-ium-2-amine);iodide;hydrochloride

bis(1-methyl-N-(3-morpholin-4-ylpropyl)pyridin-1-ium-2-amine);iodide;hydrochloride (PubChem CID 126456700) has the molecular formula C26H45ClIN6O2+ and a molecular weight of 636.04 g/mol. Its IUPAC name is bis(1-methyl-N-(3-morpholin-4-ylpropyl)pyridin-1-ium-2-amine);iodide;hydrochloride.

Molecular Properties

Compound Namebis(1-methyl-N-(3-morpholin-4-ylpropyl)pyridin-1-ium-2-amine);iodide;hydrochloride
PubChem CID126456700
Molecular FormulaC26H45ClIN6O2+
Molecular Weight636.04 g/mol
Exact Mass635.23
IUPAC Namebis(1-methyl-N-(3-morpholin-4-ylpropyl)pyridin-1-ium-2-amine);iodide;hydrochloride
SMILESC[n+]1ccccc1NCCCN1CCOCC1.C[n+]1ccccc1NCCCN1CCOCC1.Cl.[I-]
InChIInChI=1S/2C13H21N3O.ClH.HI/c2*1-15-7-3-2-5-13(15)14-6-4-8-16-9-11-17-12-10-16;;/h2*2-3,5,7H,4,6,8-12H2,1H3;2*1H/p+1
InChIKeyNBVUERYTEIWTET-UHFFFAOYSA-O
XLogP-1.28
TPSA56.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.04
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-methyl-N-(3-morpholin-4-ylpropyl)pyridin-1-ium-2-amine);iodide;hydrochloride?
The IUPAC name of bis(1-methyl-N-(3-morpholin-4-ylpropyl)pyridin-1-ium-2-amine);iodide;hydrochloride (CID 126456700) is bis(1-methyl-N-(3-morpholin-4-ylpropyl)pyridin-1-ium-2-amine);iodide;hydrochloride.
What is the SMILES notation for bis(1-methyl-N-(3-morpholin-4-ylpropyl)pyridin-1-ium-2-amine);iodide;hydrochloride?
The canonical SMILES for bis(1-methyl-N-(3-morpholin-4-ylpropyl)pyridin-1-ium-2-amine);iodide;hydrochloride is C[n+]1ccccc1NCCCN1CCOCC1.C[n+]1ccccc1NCCCN1CCOCC1.Cl.[I-].
What is the InChIKey of bis(1-methyl-N-(3-morpholin-4-ylpropyl)pyridin-1-ium-2-amine);iodide;hydrochloride?
The InChIKey is NBVUERYTEIWTET-UHFFFAOYSA-O. The full InChI is InChI=1S/2C13H21N3O.ClH.HI/c2*1-15-7-3-2-5-13(15)14-6-4-8-16-9-11-17-12-10-16;;/h2*2-3,5,7H,4,6,8-12H2,1H3;2*1H/p+1.
What are the key properties of bis(1-methyl-N-(3-morpholin-4-ylpropyl)pyridin-1-ium-2-amine);iodide;hydrochloride?
bis(1-methyl-N-(3-morpholin-4-ylpropyl)pyridin-1-ium-2-amine);iodide;hydrochloride has a molecular weight of 636.04 g/mol, XLogP of -1.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methyl-N-(3-morpholin-4-ylpropyl)pyridin-1-ium-2-amine);iodide;hydrochloride is sourced from PubChem (CID 126456700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).