(S)-methyl-phenyl-propan-2-yl-propylazanium iodide

C13H22IN — CID 163299661

IUPAC(S)-methyl-phenyl-propan-2-yl-propylazanium iodide
SMILESCCC[N@+](C)(c1ccccc1)C(C)C.[I-]
InChIInChI=1S/C13H22N.HI/c1-5-11-14(4,12(2)3)13-9-7-6-8-10-13;/h6-10,12H,5,11H2,1-4H3;1H/q+1;/p-1/t14-;/m0./s1
InChIKeyUUSPAGZVJFSPIK-UQKRIMTDSA-M
MW319.23 g/mol
LogP0.45
Rot. Bonds4

About (S)-methyl-phenyl-propan-2-yl-propylazanium iodide

(S)-methyl-phenyl-propan-2-yl-propylazanium iodide (PubChem CID 163299661) has the molecular formula C13H22IN and a molecular weight of 319.23 g/mol. Its IUPAC name is (S)-methyl-phenyl-propan-2-yl-propylazanium iodide.

Molecular Properties

Compound Name(S)-methyl-phenyl-propan-2-yl-propylazanium iodide
PubChem CID163299661
Molecular FormulaC13H22IN
Molecular Weight319.23 g/mol
Exact Mass319.08
IUPAC Name(S)-methyl-phenyl-propan-2-yl-propylazanium iodide
SMILESCCC[N@+](C)(c1ccccc1)C(C)C.[I-]
InChIInChI=1S/C13H22N.HI/c1-5-11-14(4,12(2)3)13-9-7-6-8-10-13;/h6-10,12H,5,11H2,1-4H3;1H/q+1;/p-1/t14-;/m0./s1
InChIKeyUUSPAGZVJFSPIK-UQKRIMTDSA-M
XLogP0.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(S)-methyl-phenyl-propan-2-yl-propylazanium
CID 163299662
(R)-benzyl-methyl-phenyl-propan-2-ylazanium bromide
CID 163299651
(S)-methyl-phenyl-propan-2-yl-prop-2-enylazanium
CID 163299620
dimethyl-di(propan-2-yl)azanium;triethyl(phenyl)azanium
CID 159297233
CID 134991224
CID 134991224
methyl-phenyl-di(tridecyl)azanium
CID 90292596
methyl-dioctadecyl-phenylazanium chloride
CID 157489990
benzyl-diphenyl-propylazanium chloride
CID 20525509
diphenyl-di(propan-2-yl)azanium
CID 70556389
N-methyl-N-propan-2-ylbenzeneamine oxide
CID 15036075
dimethyl-(113C)methyl-phenylazanium iodide
CID 11334548
triethyl(phenyl)azanium hydroxide
CID 2735149

Frequently Asked Questions

What is the IUPAC name of (S)-methyl-phenyl-propan-2-yl-propylazanium iodide?
The IUPAC name of (S)-methyl-phenyl-propan-2-yl-propylazanium iodide (CID 163299661) is (S)-methyl-phenyl-propan-2-yl-propylazanium iodide.
What is the SMILES notation for (S)-methyl-phenyl-propan-2-yl-propylazanium iodide?
The canonical SMILES for (S)-methyl-phenyl-propan-2-yl-propylazanium iodide is CCC[N@+](C)(c1ccccc1)C(C)C.[I-].
What is the InChIKey of (S)-methyl-phenyl-propan-2-yl-propylazanium iodide?
The InChIKey is UUSPAGZVJFSPIK-UQKRIMTDSA-M. The full InChI is InChI=1S/C13H22N.HI/c1-5-11-14(4,12(2)3)13-9-7-6-8-10-13;/h6-10,12H,5,11H2,1-4H3;1H/q+1;/p-1/t14-;/m0./s1.
What are the key properties of (S)-methyl-phenyl-propan-2-yl-propylazanium iodide?
(S)-methyl-phenyl-propan-2-yl-propylazanium iodide has a molecular weight of 319.23 g/mol, XLogP of 0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-methyl-phenyl-propan-2-yl-propylazanium iodide is sourced from PubChem (CID 163299661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).