1-aminopropyl(trimethyl)azanium;1-chlorohexadecane

C22H50ClN2+ — CID 175032385

IUPAC1-aminopropyl(trimethyl)azanium;1-chlorohexadecane
SMILESCCC(N)[N+](C)(C)C.CCCCCCCCCCCCCCCCCl
InChIInChI=1S/C16H33Cl.C6H17N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-5-6(7)8(2,3)4/h2-16H2,1H3;6H,5,7H2,1-4H3/q;+1
InChIKeyAHLOLMYIFRFCCO-UHFFFAOYSA-N
MW378.11 g/mol
LogP7.09
Rot. Bonds16

About 1-aminopropyl(trimethyl)azanium;1-chlorohexadecane

1-aminopropyl(trimethyl)azanium;1-chlorohexadecane (PubChem CID 175032385) has the molecular formula C22H50ClN2+ and a molecular weight of 378.11 g/mol. Its IUPAC name is 1-aminopropyl(trimethyl)azanium;1-chlorohexadecane.

Molecular Properties

Compound Name1-aminopropyl(trimethyl)azanium;1-chlorohexadecane
PubChem CID175032385
Molecular FormulaC22H50ClN2+
Molecular Weight378.11 g/mol
Exact Mass377.37
IUPAC Name1-aminopropyl(trimethyl)azanium;1-chlorohexadecane
SMILESCCC(N)[N+](C)(C)C.CCCCCCCCCCCCCCCCCl
InChIInChI=1S/C16H33Cl.C6H17N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-5-6(7)8(2,3)4/h2-16H2,1H3;6H,5,7H2,1-4H3/q;+1
InChIKeyAHLOLMYIFRFCCO-UHFFFAOYSA-N
XLogP7.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.11
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-chlorononane
CID 17185
1-chloropentadecane
CID 20996
1-chloropentane;tetracosane
CID 174427484
1-chloropentane;octacosane
CID 174937871
1-chloropentane;pentadecane
CID 174295582
1-chloropentane;ethane-1,2-diamine
CID 174805290
aminoazanium;1-chlorohexadecane
CID 20542976
CID 87162953
CID 87162953
1-chloropentane;2-methylpropane
CID 174338226
sodium;1-chlorododecane;chloride
CID 175001889
azane;1-chlorohexadecane;hydrate
CID 174801150
1-chloroicosane;phosphane;dihydrochloride
CID 173449794

Frequently Asked Questions

What is the IUPAC name of 1-aminopropyl(trimethyl)azanium;1-chlorohexadecane?
The IUPAC name of 1-aminopropyl(trimethyl)azanium;1-chlorohexadecane (CID 175032385) is 1-aminopropyl(trimethyl)azanium;1-chlorohexadecane.
What is the SMILES notation for 1-aminopropyl(trimethyl)azanium;1-chlorohexadecane?
The canonical SMILES for 1-aminopropyl(trimethyl)azanium;1-chlorohexadecane is CCC(N)[N+](C)(C)C.CCCCCCCCCCCCCCCCCl.
What is the InChIKey of 1-aminopropyl(trimethyl)azanium;1-chlorohexadecane?
The InChIKey is AHLOLMYIFRFCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33Cl.C6H17N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-5-6(7)8(2,3)4/h2-16H2,1H3;6H,5,7H2,1-4H3/q;+1.
What are the key properties of 1-aminopropyl(trimethyl)azanium;1-chlorohexadecane?
1-aminopropyl(trimethyl)azanium;1-chlorohexadecane has a molecular weight of 378.11 g/mol, XLogP of 7.09, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropyl(trimethyl)azanium;1-chlorohexadecane is sourced from PubChem (CID 175032385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).