(9-bromophenanthren-3-yl)-trimethylazanium iodide

C17H17BrIN — CID 45488197

IUPAC(9-bromophenanthren-3-yl)-trimethylazanium iodide
SMILESC[N+](C)(C)c1ccc2cc(Br)c3ccccc3c2c1.[I-]
InChIInChI=1S/C17H17BrN.HI/c1-19(2,3)13-9-8-12-10-17(18)15-7-5-4-6-14(15)16(12)11-13;/h4-11H,1-3H3;1H/q+1;/p-1
InChIKeyKFONKGONHUIHQM-UHFFFAOYSA-M
MW442.14 g/mol
LogP1.96
Rot. Bonds1

About (9-bromophenanthren-3-yl)-trimethylazanium iodide

(9-bromophenanthren-3-yl)-trimethylazanium iodide (PubChem CID 45488197) has the molecular formula C17H17BrIN and a molecular weight of 442.14 g/mol. Its IUPAC name is (9-bromophenanthren-3-yl)-trimethylazanium iodide.

Molecular Properties

Compound Name(9-bromophenanthren-3-yl)-trimethylazanium iodide
PubChem CID45488197
Molecular FormulaC17H17BrIN
Molecular Weight442.14 g/mol
Exact Mass440.96
IUPAC Name(9-bromophenanthren-3-yl)-trimethylazanium iodide
SMILESC[N+](C)(C)c1ccc2cc(Br)c3ccccc3c2c1.[I-]
InChIInChI=1S/C17H17BrN.HI/c1-19(2,3)13-9-8-12-10-17(18)15-7-5-4-6-14(15)16(12)11-13;/h4-11H,1-3H3;1H/q+1;/p-1
InChIKeyKFONKGONHUIHQM-UHFFFAOYSA-M
XLogP1.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.14
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(9-bromophenanthren-3-yl)-trimethylazanium
CID 45488198
6-bromochrysene
CID 3014563
17-bromo-10-phenyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene
CID 134338046
(NZ)-N-[1-(9-bromophenanthren-3-yl)propylidene]hydroxylamine
CID 5385166
9-(5-bromonaphthalen-1-yl)phenanthrene
CID 166985687
3-bromo-2-chlorophenanthrene
CID 166845355
4-bromopyrene
CID 3014036
2-(9-bromophenanthren-3-yl)isoindole-1,3-dione
CID 168518453
1-(9-bromophenanthren-3-yl)-2-(dimethylamino)ethanone;hydrochloride
CID 53422197
3-bromo-2-methoxy-1-methylnaphthalene
CID 97036456
dimethyl-(113C)methyl-phenylazanium iodide
CID 11334548
2,3-dibromotriphenylene
CID 164807175

Frequently Asked Questions

What is the IUPAC name of (9-bromophenanthren-3-yl)-trimethylazanium iodide?
The IUPAC name of (9-bromophenanthren-3-yl)-trimethylazanium iodide (CID 45488197) is (9-bromophenanthren-3-yl)-trimethylazanium iodide.
What is the SMILES notation for (9-bromophenanthren-3-yl)-trimethylazanium iodide?
The canonical SMILES for (9-bromophenanthren-3-yl)-trimethylazanium iodide is C[N+](C)(C)c1ccc2cc(Br)c3ccccc3c2c1.[I-].
What is the InChIKey of (9-bromophenanthren-3-yl)-trimethylazanium iodide?
The InChIKey is KFONKGONHUIHQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H17BrN.HI/c1-19(2,3)13-9-8-12-10-17(18)15-7-5-4-6-14(15)16(12)11-13;/h4-11H,1-3H3;1H/q+1;/p-1.
What are the key properties of (9-bromophenanthren-3-yl)-trimethylazanium iodide?
(9-bromophenanthren-3-yl)-trimethylazanium iodide has a molecular weight of 442.14 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (9-bromophenanthren-3-yl)-trimethylazanium iodide is sourced from PubChem (CID 45488197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).