2-(4-aminoanilino)ethyl-trimethylazanium;iodide;hydrochloride

C11H21ClIN3 — CID 22155037

IUPAC2-(4-aminoanilino)ethyl-trimethylazanium;iodide;hydrochloride
SMILESC[N+](C)(C)CCNc1ccc(N)cc1.Cl.[I-]
InChIInChI=1S/C11H20N3.ClH.HI/c1-14(2,3)9-8-13-11-6-4-10(12)5-7-11;;/h4-7,13H,8-9,12H2,1-3H3;2*1H/q+1;;/p-1
InChIKeyUNMGHVDNVNMSNV-UHFFFAOYSA-M
MW357.67 g/mol
LogP-1.19
Rot. Bonds4

About 2-(4-aminoanilino)ethyl-trimethylazanium;iodide;hydrochloride

2-(4-aminoanilino)ethyl-trimethylazanium;iodide;hydrochloride (PubChem CID 22155037) has the molecular formula C11H21ClIN3 and a molecular weight of 357.67 g/mol. Its IUPAC name is 2-(4-aminoanilino)ethyl-trimethylazanium;iodide;hydrochloride.

Molecular Properties

Compound Name2-(4-aminoanilino)ethyl-trimethylazanium;iodide;hydrochloride
PubChem CID22155037
Molecular FormulaC11H21ClIN3
Molecular Weight357.67 g/mol
Exact Mass357.05
IUPAC Name2-(4-aminoanilino)ethyl-trimethylazanium;iodide;hydrochloride
SMILESC[N+](C)(C)CCNc1ccc(N)cc1.Cl.[I-]
InChIInChI=1S/C11H20N3.ClH.HI/c1-14(2,3)9-8-13-11-6-4-10(12)5-7-11;;/h4-7,13H,8-9,12H2,1-3H3;2*1H/q+1;;/p-1
InChIKeyUNMGHVDNVNMSNV-UHFFFAOYSA-M
XLogP-1.19
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.67
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2-(4-aminoanilino)ethyl-trimethylazanium;iodide;hydrochloride?
The IUPAC name of 2-(4-aminoanilino)ethyl-trimethylazanium;iodide;hydrochloride (CID 22155037) is 2-(4-aminoanilino)ethyl-trimethylazanium;iodide;hydrochloride.
What is the SMILES notation for 2-(4-aminoanilino)ethyl-trimethylazanium;iodide;hydrochloride?
The canonical SMILES for 2-(4-aminoanilino)ethyl-trimethylazanium;iodide;hydrochloride is C[N+](C)(C)CCNc1ccc(N)cc1.Cl.[I-].
What is the InChIKey of 2-(4-aminoanilino)ethyl-trimethylazanium;iodide;hydrochloride?
The InChIKey is UNMGHVDNVNMSNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H20N3.ClH.HI/c1-14(2,3)9-8-13-11-6-4-10(12)5-7-11;;/h4-7,13H,8-9,12H2,1-3H3;2*1H/q+1;;/p-1.
What are the key properties of 2-(4-aminoanilino)ethyl-trimethylazanium;iodide;hydrochloride?
2-(4-aminoanilino)ethyl-trimethylazanium;iodide;hydrochloride has a molecular weight of 357.67 g/mol, XLogP of -1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminoanilino)ethyl-trimethylazanium;iodide;hydrochloride is sourced from PubChem (CID 22155037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).