(1-iodo-2-phenylethyl)-di(propan-2-yl)-prop-2-ynylazanium

C17H25IN+ — CID 154502644

IUPAC(1-iodo-2-phenylethyl)-di(propan-2-yl)-prop-2-ynylazanium
SMILESC#CC[N+](C(C)C)(C(C)C)C(I)Cc1ccccc1
InChIInChI=1S/C17H25IN/c1-6-12-19(14(2)3,15(4)5)17(18)13-16-10-8-7-9-11-16/h1,7-11,14-15,17H,12-13H2,2-5H3/q+1
InChIKeyRCRBXCQPHASKBK-UHFFFAOYSA-N
MW370.30 g/mol
LogP4.26
Rot. Bonds6

About (1-iodo-2-phenylethyl)-di(propan-2-yl)-prop-2-ynylazanium

(1-iodo-2-phenylethyl)-di(propan-2-yl)-prop-2-ynylazanium (PubChem CID 154502644) has the molecular formula C17H25IN+ and a molecular weight of 370.30 g/mol. Its IUPAC name is (1-iodo-2-phenylethyl)-di(propan-2-yl)-prop-2-ynylazanium.

Molecular Properties

Compound Name(1-iodo-2-phenylethyl)-di(propan-2-yl)-prop-2-ynylazanium
PubChem CID154502644
Molecular FormulaC17H25IN+
Molecular Weight370.30 g/mol
Exact Mass370.10
IUPAC Name(1-iodo-2-phenylethyl)-di(propan-2-yl)-prop-2-ynylazanium
SMILESC#CC[N+](C(C)C)(C(C)C)C(I)Cc1ccccc1
InChIInChI=1S/C17H25IN/c1-6-12-19(14(2)3,15(4)5)17(18)13-16-10-8-7-9-11-16/h1,7-11,14-15,17H,12-13H2,2-5H3/q+1
InChIKeyRCRBXCQPHASKBK-UHFFFAOYSA-N
XLogP4.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.30
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine oxide;hydrochloride
CID 139024345
methyl-[(2R)-1-phenylpropan-2-yl]-prop-2-ynylazanium
CID 25058167
(2S)-1-fluoro-N-methyl-3-phenyl-N-prop-2-ynylpropan-2-amine oxide
CID 88559784
benzyl-tri(propan-2-yl)azanium hydroxide
CID 88796159
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
CID 87223086
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine chloride
CID 45114220
N-(1,3-diphenylpropan-2-yl)pent-4-yn-2-amine
CID 104716082
ethane;2-methylpropylbenzene
CID 162200929
2-iodobutylbenzene
CID 11196235
1-phenylpent-4-yne-2,3-diol
CID 54350652
[(2R)-2-[prop-2-ynyl(sulfino)amino]propyl]benzene
CID 175784116
bis(1,1-dideuterio-N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine);hydrochloride
CID 159530490

Frequently Asked Questions

What is the IUPAC name of (1-iodo-2-phenylethyl)-di(propan-2-yl)-prop-2-ynylazanium?
The IUPAC name of (1-iodo-2-phenylethyl)-di(propan-2-yl)-prop-2-ynylazanium (CID 154502644) is (1-iodo-2-phenylethyl)-di(propan-2-yl)-prop-2-ynylazanium.
What is the SMILES notation for (1-iodo-2-phenylethyl)-di(propan-2-yl)-prop-2-ynylazanium?
The canonical SMILES for (1-iodo-2-phenylethyl)-di(propan-2-yl)-prop-2-ynylazanium is C#CC[N+](C(C)C)(C(C)C)C(I)Cc1ccccc1.
What is the InChIKey of (1-iodo-2-phenylethyl)-di(propan-2-yl)-prop-2-ynylazanium?
The InChIKey is RCRBXCQPHASKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25IN/c1-6-12-19(14(2)3,15(4)5)17(18)13-16-10-8-7-9-11-16/h1,7-11,14-15,17H,12-13H2,2-5H3/q+1.
What are the key properties of (1-iodo-2-phenylethyl)-di(propan-2-yl)-prop-2-ynylazanium?
(1-iodo-2-phenylethyl)-di(propan-2-yl)-prop-2-ynylazanium has a molecular weight of 370.30 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1-iodo-2-phenylethyl)-di(propan-2-yl)-prop-2-ynylazanium is sourced from PubChem (CID 154502644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).