tris[3-(4-aminoanilino)propyl]-methylazanium

C28H42N7+ — CID 163610108

IUPACtris[3-(4-aminoanilino)propyl]-methylazanium
SMILESC[N+](CCCNc1ccc(N)cc1)(CCCNc1ccc(N)cc1)CCCNc1ccc(N)cc1
InChIInChI=1S/C28H42N7/c1-35(20-2-17-32-26-11-5-23(29)6-12-26,21-3-18-33-27-13-7-24(30)8-14-27)22-4-19-34-28-15-9-25(31)10-16-28/h5-16,32-34H,2-4,17-22,29-31H2,1H3/q+1
InChIKeyHFEKBZYXWLJCSZ-UHFFFAOYSA-N
MW476.69 g/mol
LogP4.69
Rot. Bonds15

About tris[3-(4-aminoanilino)propyl]-methylazanium

tris[3-(4-aminoanilino)propyl]-methylazanium (PubChem CID 163610108) has the molecular formula C28H42N7+ and a molecular weight of 476.69 g/mol. Its IUPAC name is tris[3-(4-aminoanilino)propyl]-methylazanium.

Molecular Properties

Compound Nametris[3-(4-aminoanilino)propyl]-methylazanium
PubChem CID163610108
Molecular FormulaC28H42N7+
Molecular Weight476.69 g/mol
Exact Mass476.35
IUPAC Nametris[3-(4-aminoanilino)propyl]-methylazanium
SMILESC[N+](CCCNc1ccc(N)cc1)(CCCNc1ccc(N)cc1)CCCNc1ccc(N)cc1
InChIInChI=1S/C28H42N7/c1-35(20-2-17-32-26-11-5-23(29)6-12-26,21-3-18-33-27-13-7-24(30)8-14-27)22-4-19-34-28-15-9-25(31)10-16-28/h5-16,32-34H,2-4,17-22,29-31H2,1H3/q+1
InChIKeyHFEKBZYXWLJCSZ-UHFFFAOYSA-N
XLogP4.69
TPSA114.15 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.69
LogP ≤ 54.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-aminoanilino)propyl-[3-[3-(4-aminoanilino)propyl-dimethylazaniumyl]propyl]-dimethylazanium
CID 15868545
2-(4-aminoanilino)ethyl-trimethylazanium;iodide;hydrochloride
CID 22155037
4-N-[3-[4-(ethylamino)anilino]propyl]benzene-1,4-diamine
CID 163689454
bis[3-(4-amino-3-methylanilino)propyl]-methyl-propylazanium;carbanide
CID 157300154
4-N-(6-aminohexyl)benzene-1,4-diamine
CID 150601904
4-N-[4-(4-aminophenyl)butyl]benzene-1,4-diamine
CID 58212339
4-N-(6-methylheptyl)benzene-1,4-diamine
CID 141141781
4-[4-(octadecylamino)phenyl]aniline
CID 102249845
4-N-(7-methylsulfonylheptyl)benzene-1,4-diamine
CID 139472179
4-N-(2-bromoethyl)benzene-1,4-diamine
CID 70360117
4-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,4-diamine
CID 106036365
4-N-(3-butylsulfonylpropyl)benzene-1,4-diamine
CID 58586711

Frequently Asked Questions

What is the IUPAC name of tris[3-(4-aminoanilino)propyl]-methylazanium?
The IUPAC name of tris[3-(4-aminoanilino)propyl]-methylazanium (CID 163610108) is tris[3-(4-aminoanilino)propyl]-methylazanium.
What is the SMILES notation for tris[3-(4-aminoanilino)propyl]-methylazanium?
The canonical SMILES for tris[3-(4-aminoanilino)propyl]-methylazanium is C[N+](CCCNc1ccc(N)cc1)(CCCNc1ccc(N)cc1)CCCNc1ccc(N)cc1.
What is the InChIKey of tris[3-(4-aminoanilino)propyl]-methylazanium?
The InChIKey is HFEKBZYXWLJCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N7/c1-35(20-2-17-32-26-11-5-23(29)6-12-26,21-3-18-33-27-13-7-24(30)8-14-27)22-4-19-34-28-15-9-25(31)10-16-28/h5-16,32-34H,2-4,17-22,29-31H2,1H3/q+1.
What are the key properties of tris[3-(4-aminoanilino)propyl]-methylazanium?
tris[3-(4-aminoanilino)propyl]-methylazanium has a molecular weight of 476.69 g/mol, XLogP of 4.69, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris[3-(4-aminoanilino)propyl]-methylazanium is sourced from PubChem (CID 163610108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).