3-(4-aminoanilino)propyl-[3-[3-(4-aminoanilino)propyl-dimethylazaniumyl]propyl]-dimethylazanium

C25H44N6+2 — CID 15868545

IUPAC3-(4-aminoanilino)propyl-[3-[3-(4-aminoanilino)propyl-dimethylazaniumyl]propyl]-dimethylazanium
SMILESC[N+](C)(CCCNc1ccc(N)cc1)CCC[N+](C)(C)CCCNc1ccc(N)cc1
InChIInChI=1S/C25H44N6/c1-30(2,18-5-16-28-24-12-8-22(26)9-13-24)20-7-21-31(3,4)19-6-17-29-25-14-10-23(27)11-15-25/h8-15,28-29H,5-7,16-21,26-27H2,1-4H3/q+2
InChIKeyKGMKSUCZQKVJJG-UHFFFAOYSA-N
MW428.67 g/mol
LogP3.70
Rot. Bonds14

About 3-(4-aminoanilino)propyl-[3-[3-(4-aminoanilino)propyl-dimethylazaniumyl]propyl]-dimethylazanium

3-(4-aminoanilino)propyl-[3-[3-(4-aminoanilino)propyl-dimethylazaniumyl]propyl]-dimethylazanium (PubChem CID 15868545) has the molecular formula C25H44N6+2 and a molecular weight of 428.67 g/mol. Its IUPAC name is 3-(4-aminoanilino)propyl-[3-[3-(4-aminoanilino)propyl-dimethylazaniumyl]propyl]-dimethylazanium.

Molecular Properties

Compound Name3-(4-aminoanilino)propyl-[3-[3-(4-aminoanilino)propyl-dimethylazaniumyl]propyl]-dimethylazanium
PubChem CID15868545
Molecular FormulaC25H44N6+2
Molecular Weight428.67 g/mol
Exact Mass428.36
IUPAC Name3-(4-aminoanilino)propyl-[3-[3-(4-aminoanilino)propyl-dimethylazaniumyl]propyl]-dimethylazanium
SMILESC[N+](C)(CCCNc1ccc(N)cc1)CCC[N+](C)(C)CCCNc1ccc(N)cc1
InChIInChI=1S/C25H44N6/c1-30(2,18-5-16-28-24-12-8-22(26)9-13-24)20-7-21-31(3,4)19-6-17-29-25-14-10-23(27)11-15-25/h8-15,28-29H,5-7,16-21,26-27H2,1-4H3/q+2
InChIKeyKGMKSUCZQKVJJG-UHFFFAOYSA-N
XLogP3.70
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.67
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

Analyze 3-(4-aminoanilino)propyl-[3-[3-(4-aminoanilino)propyl-dimethylazaniumyl]propyl]-dimethylazanium with MolForge

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Related Compounds

tris[3-(4-aminoanilino)propyl]-methylazanium
CID 163610108
2-(4-aminoanilino)ethyl-trimethylazanium;iodide;hydrochloride
CID 22155037
4-N-[3-[4-(ethylamino)anilino]propyl]benzene-1,4-diamine
CID 163689454
4-N-(6-aminohexyl)benzene-1,4-diamine
CID 150601904
4-N-[4-(4-aminophenyl)butyl]benzene-1,4-diamine
CID 58212339
4-[4-(octadecylamino)phenyl]aniline
CID 102249845
4-N-(6-methylheptyl)benzene-1,4-diamine
CID 141141781
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
4-N-[3-[4-(trifluoromethyl)phenyl]propyl]benzene-1,4-diamine
CID 170212771

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminoanilino)propyl-[3-[3-(4-aminoanilino)propyl-dimethylazaniumyl]propyl]-dimethylazanium?
The IUPAC name of 3-(4-aminoanilino)propyl-[3-[3-(4-aminoanilino)propyl-dimethylazaniumyl]propyl]-dimethylazanium (CID 15868545) is 3-(4-aminoanilino)propyl-[3-[3-(4-aminoanilino)propyl-dimethylazaniumyl]propyl]-dimethylazanium.
What is the SMILES notation for 3-(4-aminoanilino)propyl-[3-[3-(4-aminoanilino)propyl-dimethylazaniumyl]propyl]-dimethylazanium?
The canonical SMILES for 3-(4-aminoanilino)propyl-[3-[3-(4-aminoanilino)propyl-dimethylazaniumyl]propyl]-dimethylazanium is C[N+](C)(CCCNc1ccc(N)cc1)CCC[N+](C)(C)CCCNc1ccc(N)cc1.
What is the InChIKey of 3-(4-aminoanilino)propyl-[3-[3-(4-aminoanilino)propyl-dimethylazaniumyl]propyl]-dimethylazanium?
The InChIKey is KGMKSUCZQKVJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N6/c1-30(2,18-5-16-28-24-12-8-22(26)9-13-24)20-7-21-31(3,4)19-6-17-29-25-14-10-23(27)11-15-25/h8-15,28-29H,5-7,16-21,26-27H2,1-4H3/q+2.
What are the key properties of 3-(4-aminoanilino)propyl-[3-[3-(4-aminoanilino)propyl-dimethylazaniumyl]propyl]-dimethylazanium?
3-(4-aminoanilino)propyl-[3-[3-(4-aminoanilino)propyl-dimethylazaniumyl]propyl]-dimethylazanium has a molecular weight of 428.67 g/mol, XLogP of 3.70, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminoanilino)propyl-[3-[3-(4-aminoanilino)propyl-dimethylazaniumyl]propyl]-dimethylazanium is sourced from PubChem (CID 15868545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).