trimethyl-(3-naphthalen-1-yl-3-oxopropyl)azanium iodide

C16H20INO — CID 11957648

IUPACtrimethyl-(3-naphthalen-1-yl-3-oxopropyl)azanium iodide
SMILESC[N+](C)(C)CCC(=O)c1cccc2ccccc12.[I-]
InChIInChI=1S/C16H20NO.HI/c1-17(2,3)12-11-16(18)15-10-6-8-13-7-4-5-9-14(13)15;/h4-10H,11-12H2,1-3H3;1H/q+1;/p-1
InChIKeyQZXMJYVXMZJOAO-UHFFFAOYSA-M
MW369.25 g/mol
LogP0.12
Rot. Bonds4

About trimethyl-(3-naphthalen-1-yl-3-oxopropyl)azanium iodide

trimethyl-(3-naphthalen-1-yl-3-oxopropyl)azanium iodide (PubChem CID 11957648) has the molecular formula C16H20INO and a molecular weight of 369.25 g/mol. Its IUPAC name is trimethyl-(3-naphthalen-1-yl-3-oxopropyl)azanium iodide.

Molecular Properties

Compound Nametrimethyl-(3-naphthalen-1-yl-3-oxopropyl)azanium iodide
PubChem CID11957648
Molecular FormulaC16H20INO
Molecular Weight369.25 g/mol
Exact Mass369.06
IUPAC Nametrimethyl-(3-naphthalen-1-yl-3-oxopropyl)azanium iodide
SMILESC[N+](C)(C)CCC(=O)c1cccc2ccccc12.[I-]
InChIInChI=1S/C16H20NO.HI/c1-17(2,3)12-11-16(18)15-10-6-8-13-7-4-5-9-14(13)15;/h4-10H,11-12H2,1-3H3;1H/q+1;/p-1
InChIKeyQZXMJYVXMZJOAO-UHFFFAOYSA-M
XLogP0.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 50.12
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 trimethyl-(3-naphthalen-1-yl-3-oxopropyl)azanium iodide?
The IUPAC name of trimethyl-(3-naphthalen-1-yl-3-oxopropyl)azanium iodide (CID 11957648) is trimethyl-(3-naphthalen-1-yl-3-oxopropyl)azanium iodide.
What is the SMILES notation for trimethyl-(3-naphthalen-1-yl-3-oxopropyl)azanium iodide?
The canonical SMILES for trimethyl-(3-naphthalen-1-yl-3-oxopropyl)azanium iodide is C[N+](C)(C)CCC(=O)c1cccc2ccccc12.[I-].
What is the InChIKey of trimethyl-(3-naphthalen-1-yl-3-oxopropyl)azanium iodide?
The InChIKey is QZXMJYVXMZJOAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20NO.HI/c1-17(2,3)12-11-16(18)15-10-6-8-13-7-4-5-9-14(13)15;/h4-10H,11-12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of trimethyl-(3-naphthalen-1-yl-3-oxopropyl)azanium iodide?
trimethyl-(3-naphthalen-1-yl-3-oxopropyl)azanium iodide has a molecular weight of 369.25 g/mol, XLogP of 0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(3-naphthalen-1-yl-3-oxopropyl)azanium iodide is sourced from PubChem (CID 11957648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).