(3-amino-3-chloropropyl)-trimethylazanium

C6H16ClN2+ — CID 57016490

IUPAC(3-amino-3-chloropropyl)-trimethylazanium
SMILESC[N+](C)(C)CCC(N)Cl
InChIInChI=1S/C6H16ClN2/c1-9(2,3)5-4-6(7)8/h6H,4-5,8H2,1-3H3/q+1
InChIKeyZJJYFIKVECZQOM-UHFFFAOYSA-N
MW151.66 g/mol
LogP0.61
Rot. Bonds3

About (3-amino-3-chloropropyl)-trimethylazanium

(3-amino-3-chloropropyl)-trimethylazanium (PubChem CID 57016490) has the molecular formula C6H16ClN2+ and a molecular weight of 151.66 g/mol. Its IUPAC name is (3-amino-3-chloropropyl)-trimethylazanium.

Molecular Properties

Compound Name(3-amino-3-chloropropyl)-trimethylazanium
PubChem CID57016490
Molecular FormulaC6H16ClN2+
Molecular Weight151.66 g/mol
Exact Mass151.10
IUPAC Name(3-amino-3-chloropropyl)-trimethylazanium
SMILESC[N+](C)(C)CCC(N)Cl
InChIInChI=1S/C6H16ClN2/c1-9(2,3)5-4-6(7)8/h6H,4-5,8H2,1-3H3/q+1
InChIKeyZJJYFIKVECZQOM-UHFFFAOYSA-N
XLogP0.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.66
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;1,2-dichloroethane
CID 175970
3-(Ethyl-2-chloroethyl)aminopropylamine dihydrochloride
CID 159671
N-(2-Chloroethyl)-N-methyl-1,3-propanediamine
CID 135745
3-(Ethyl-2-chloro-ethyl)amino propylamine
CID 121280577
3-Chloropropyl(dimethyl)azanium
CID 4433367
1,3-Bis(dimethylamino)propyl chloride
CID 129713828
3-Chloropropyl(diethyl)azanium
CID 6994487
N',N'-bis(2-chloroethyl)propane-1,3-diamine
CID 13074403
N-(2-chloroethyl)-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 21254468
1-chloro-N,N'-dimethylpropane-1,3-diamine
CID 54309044
1-chloro-N,N-dimethylpropane-1,3-diamine
CID 56979251
N'-(3-amino-3-chloropropyl)butane-1,4-diamine
CID 87134007

Frequently Asked Questions

What is the IUPAC name of (3-amino-3-chloropropyl)-trimethylazanium?
The IUPAC name of (3-amino-3-chloropropyl)-trimethylazanium (CID 57016490) is (3-amino-3-chloropropyl)-trimethylazanium.
What is the SMILES notation for (3-amino-3-chloropropyl)-trimethylazanium?
The canonical SMILES for (3-amino-3-chloropropyl)-trimethylazanium is C[N+](C)(C)CCC(N)Cl.
What is the InChIKey of (3-amino-3-chloropropyl)-trimethylazanium?
The InChIKey is ZJJYFIKVECZQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16ClN2/c1-9(2,3)5-4-6(7)8/h6H,4-5,8H2,1-3H3/q+1.
What are the key properties of (3-amino-3-chloropropyl)-trimethylazanium?
(3-amino-3-chloropropyl)-trimethylazanium has a molecular weight of 151.66 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-chloropropyl)-trimethylazanium is sourced from PubChem (CID 57016490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).