benzyl-propan-2-yl-propan-2-ylideneazanium iodide

C13H20IN — CID 134894455

IUPACbenzyl-propan-2-yl-propan-2-ylideneazanium iodide
SMILESCC(C)=[N+](Cc1ccccc1)C(C)C.[I-]
InChIInChI=1S/C13H20N.HI/c1-11(2)14(12(3)4)10-13-8-6-5-7-9-13;/h5-9,11H,10H2,1-4H3;1H/q+1;/p-1
InChIKeyRSBTZWXILFGFKN-UHFFFAOYSA-M
MW317.21 g/mol
LogP0.09
Rot. Bonds3

About benzyl-propan-2-yl-propan-2-ylideneazanium iodide

benzyl-propan-2-yl-propan-2-ylideneazanium iodide (PubChem CID 134894455) has the molecular formula C13H20IN and a molecular weight of 317.21 g/mol. Its IUPAC name is benzyl-propan-2-yl-propan-2-ylideneazanium iodide.

Molecular Properties

Compound Namebenzyl-propan-2-yl-propan-2-ylideneazanium iodide
PubChem CID134894455
Molecular FormulaC13H20IN
Molecular Weight317.21 g/mol
Exact Mass317.06
IUPAC Namebenzyl-propan-2-yl-propan-2-ylideneazanium iodide
SMILESCC(C)=[N+](Cc1ccccc1)C(C)C.[I-]
InChIInChI=1S/C13H20N.HI/c1-11(2)14(12(3)4)10-13-8-6-5-7-9-13;/h5-9,11H,10H2,1-4H3;1H/q+1;/p-1
InChIKeyRSBTZWXILFGFKN-UHFFFAOYSA-M
XLogP0.09
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-methyl-4-phenylbutan-2-ol
CID 11194521
CID 6397981
CID 6397981
N-benzyl-1-phenylethanimine oxide
CID 85132438
1,1-dinitroethane;nitromethylbenzene
CID 88650316
benzyl-ethylidene-hydroxyazanium
CID 173075170
methanol;nitromethylbenzene
CID 175133147
benzyl-hydroxy-methylideneazanium
CID 54307457
2,3-dimethylbutylbenzene
CID 12054035
N-benzyl-2,4-dimethylpentan-3-imine
CID 15160187
formic acid;2-methylpropylbenzene
CID 162001374
ethylbenzene;methyl 2-methylpropanoate
CID 139213498
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208

Frequently Asked Questions

What is the IUPAC name of benzyl-propan-2-yl-propan-2-ylideneazanium iodide?
The IUPAC name of benzyl-propan-2-yl-propan-2-ylideneazanium iodide (CID 134894455) is benzyl-propan-2-yl-propan-2-ylideneazanium iodide.
What is the SMILES notation for benzyl-propan-2-yl-propan-2-ylideneazanium iodide?
The canonical SMILES for benzyl-propan-2-yl-propan-2-ylideneazanium iodide is CC(C)=[N+](Cc1ccccc1)C(C)C.[I-].
What is the InChIKey of benzyl-propan-2-yl-propan-2-ylideneazanium iodide?
The InChIKey is RSBTZWXILFGFKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20N.HI/c1-11(2)14(12(3)4)10-13-8-6-5-7-9-13;/h5-9,11H,10H2,1-4H3;1H/q+1;/p-1.
What are the key properties of benzyl-propan-2-yl-propan-2-ylideneazanium iodide?
benzyl-propan-2-yl-propan-2-ylideneazanium iodide has a molecular weight of 317.21 g/mol, XLogP of 0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-propan-2-yl-propan-2-ylideneazanium iodide is sourced from PubChem (CID 134894455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).