4-methyl-4-[3-(3-methyl-3-azoniaspiro[5.5]undecan-3-yl)propyl]morpholin-4-ium iodide

C19H38IN2O+ — CID 54610051

IUPAC4-methyl-4-[3-(3-methyl-3-azoniaspiro[5.5]undecan-3-yl)propyl]morpholin-4-ium iodide
SMILESC[N+]1(CCC[N+]2(C)CCC3(CCCCC3)CC2)CCOCC1.[I-]
InChIInChI=1S/C19H38N2O.HI/c1-20(11-6-12-21(2)15-17-22-18-16-21)13-9-19(10-14-20)7-4-3-5-8-19;/h3-18H2,1-2H3;1H/q+2;/p-1
InChIKeyGWJCSJHQDLTRHE-UHFFFAOYSA-M
MW437.43 g/mol
LogP0.05
Rot. Bonds4

About 4-methyl-4-[3-(3-methyl-3-azoniaspiro[5.5]undecan-3-yl)propyl]morpholin-4-ium iodide

4-methyl-4-[3-(3-methyl-3-azoniaspiro[5.5]undecan-3-yl)propyl]morpholin-4-ium iodide (PubChem CID 54610051) has the molecular formula C19H38IN2O+ and a molecular weight of 437.43 g/mol. Its IUPAC name is 4-methyl-4-[3-(3-methyl-3-azoniaspiro[5.5]undecan-3-yl)propyl]morpholin-4-ium iodide.

Molecular Properties

Compound Name4-methyl-4-[3-(3-methyl-3-azoniaspiro[5.5]undecan-3-yl)propyl]morpholin-4-ium iodide
PubChem CID54610051
Molecular FormulaC19H38IN2O+
Molecular Weight437.43 g/mol
Exact Mass437.20
IUPAC Name4-methyl-4-[3-(3-methyl-3-azoniaspiro[5.5]undecan-3-yl)propyl]morpholin-4-ium iodide
SMILESC[N+]1(CCC[N+]2(C)CCC3(CCCCC3)CC2)CCOCC1.[I-]
InChIInChI=1S/C19H38N2O.HI/c1-20(11-6-12-21(2)15-17-22-18-16-21)13-9-19(10-14-20)7-4-3-5-8-19;/h3-18H2,1-2H3;1H/q+2;/p-1
InChIKeyGWJCSJHQDLTRHE-UHFFFAOYSA-M
XLogP0.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[3-(3-methyl-3-azoniaspiro[5.5]undecan-3-yl)propyl]morpholin-4-ium iodide?
The IUPAC name of 4-methyl-4-[3-(3-methyl-3-azoniaspiro[5.5]undecan-3-yl)propyl]morpholin-4-ium iodide (CID 54610051) is 4-methyl-4-[3-(3-methyl-3-azoniaspiro[5.5]undecan-3-yl)propyl]morpholin-4-ium iodide.
What is the SMILES notation for 4-methyl-4-[3-(3-methyl-3-azoniaspiro[5.5]undecan-3-yl)propyl]morpholin-4-ium iodide?
The canonical SMILES for 4-methyl-4-[3-(3-methyl-3-azoniaspiro[5.5]undecan-3-yl)propyl]morpholin-4-ium iodide is C[N+]1(CCC[N+]2(C)CCC3(CCCCC3)CC2)CCOCC1.[I-].
What is the InChIKey of 4-methyl-4-[3-(3-methyl-3-azoniaspiro[5.5]undecan-3-yl)propyl]morpholin-4-ium iodide?
The InChIKey is GWJCSJHQDLTRHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H38N2O.HI/c1-20(11-6-12-21(2)15-17-22-18-16-21)13-9-19(10-14-20)7-4-3-5-8-19;/h3-18H2,1-2H3;1H/q+2;/p-1.
What are the key properties of 4-methyl-4-[3-(3-methyl-3-azoniaspiro[5.5]undecan-3-yl)propyl]morpholin-4-ium iodide?
4-methyl-4-[3-(3-methyl-3-azoniaspiro[5.5]undecan-3-yl)propyl]morpholin-4-ium iodide has a molecular weight of 437.43 g/mol, XLogP of 0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[3-(3-methyl-3-azoniaspiro[5.5]undecan-3-yl)propyl]morpholin-4-ium iodide is sourced from PubChem (CID 54610051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).