5-methyl-11-methylidene-5,9-diaza-1-azoniabicyclo[7.3.3]pentadecane iodide

C14H28IN3 — CID 139119747

IUPAC5-methyl-11-methylidene-5,9-diaza-1-azoniabicyclo[7.3.3]pentadecane iodide
SMILESC=C1C[N@]2CCCN(C)CCC[N@H+](CCC2)C1.[I-]
InChIInChI=1S/C14H27N3.HI/c1-14-12-16-8-3-6-15(2)7-4-9-17(13-14)11-5-10-16;/h1,3-13H2,2H3;1H
InChIKeyMMTYYHBUIDTZCR-UHFFFAOYSA-N
MW365.30 g/mol
LogP-3.14
Rot. Bonds

About 5-methyl-11-methylidene-5,9-diaza-1-azoniabicyclo[7.3.3]pentadecane iodide

5-methyl-11-methylidene-5,9-diaza-1-azoniabicyclo[7.3.3]pentadecane iodide (PubChem CID 139119747) has the molecular formula C14H28IN3 and a molecular weight of 365.30 g/mol. Its IUPAC name is 5-methyl-11-methylidene-5,9-diaza-1-azoniabicyclo[7.3.3]pentadecane iodide.

Molecular Properties

Compound Name5-methyl-11-methylidene-5,9-diaza-1-azoniabicyclo[7.3.3]pentadecane iodide
PubChem CID139119747
Molecular FormulaC14H28IN3
Molecular Weight365.30 g/mol
Exact Mass365.13
IUPAC Name5-methyl-11-methylidene-5,9-diaza-1-azoniabicyclo[7.3.3]pentadecane iodide
SMILESC=C1C[N@]2CCCN(C)CCC[N@H+](CCC2)C1.[I-]
InChIInChI=1S/C14H27N3.HI/c1-14-12-16-8-3-6-15(2)7-4-9-17(13-14)11-5-10-16;/h1,3-13H2,2H3;1H
InChIKeyMMTYYHBUIDTZCR-UHFFFAOYSA-N
XLogP-3.14
TPSA10.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 5-3.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N'-dibutyl-2-methylidenepropane-1,3-diamine
CID 10608042
11-Methylidene-1,5,9-triazabicyclo[7.3.3]pentadecane
CID 13677181
N,N'-diethyl-2-methylidenepropane-1,3-diamine
CID 12427675
Trimethyl-[3-(2-methylprop-2-enylamino)propyl]azanium chloride
CID 14877280
Trimethyl-[3-(2-methylprop-2-enylamino)propyl]azanium
CID 14877281
N',N'-dimethyl-N-(2-methylprop-2-enyl)propane-1,3-diamine
CID 18466420
N'-methyl-N'-[3-(2-methylprop-2-enylamino)propyl]-N-(2-methylpropyl)propane-1,3-diamine
CID 58451796
1-Prop-2-enyl-1,5-diazocane
CID 84107443
3-Methyl-7-methylidene-1,5-diazocane
CID 129257506
Trimethyl-[3-(2-methylprop-2-enylamino)propyl]azanium bromide
CID 156562599
N,N-dimethylmethanamine;2-methyl-N-propylprop-2-en-1-amine;hydrochloride
CID 175173850
CID 176210171
CID 176210171

Frequently Asked Questions

What is the IUPAC name of 5-methyl-11-methylidene-5,9-diaza-1-azoniabicyclo[7.3.3]pentadecane iodide?
The IUPAC name of 5-methyl-11-methylidene-5,9-diaza-1-azoniabicyclo[7.3.3]pentadecane iodide (CID 139119747) is 5-methyl-11-methylidene-5,9-diaza-1-azoniabicyclo[7.3.3]pentadecane iodide.
What is the SMILES notation for 5-methyl-11-methylidene-5,9-diaza-1-azoniabicyclo[7.3.3]pentadecane iodide?
The canonical SMILES for 5-methyl-11-methylidene-5,9-diaza-1-azoniabicyclo[7.3.3]pentadecane iodide is C=C1C[N@]2CCCN(C)CCC[N@H+](CCC2)C1.[I-].
What is the InChIKey of 5-methyl-11-methylidene-5,9-diaza-1-azoniabicyclo[7.3.3]pentadecane iodide?
The InChIKey is MMTYYHBUIDTZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3.HI/c1-14-12-16-8-3-6-15(2)7-4-9-17(13-14)11-5-10-16;/h1,3-13H2,2H3;1H.
What are the key properties of 5-methyl-11-methylidene-5,9-diaza-1-azoniabicyclo[7.3.3]pentadecane iodide?
5-methyl-11-methylidene-5,9-diaza-1-azoniabicyclo[7.3.3]pentadecane iodide has a molecular weight of 365.30 g/mol, XLogP of -3.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-11-methylidene-5,9-diaza-1-azoniabicyclo[7.3.3]pentadecane iodide is sourced from PubChem (CID 139119747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).