3-[4-amino-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium dichloride

C18H36Cl2N4 — CID 70008804

IUPAC3-[4-amino-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium dichloride
SMILESC[N+](C)(C)CCCN(CCC[N+](C)(C)C)c1ccc(N)cc1.[Cl-].[Cl-]
InChIInChI=1S/C18H36N4.2ClH/c1-21(2,3)15-7-13-20(14-8-16-22(4,5)6)18-11-9-17(19)10-12-18;;/h9-12H,7-8,13-16,19H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyBOXOLPIILTWUAQ-UHFFFAOYSA-L
MW379.42 g/mol
LogP-3.72
Rot. Bonds9

About 3-[4-amino-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium dichloride

3-[4-amino-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium dichloride (PubChem CID 70008804) has the molecular formula C18H36Cl2N4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-[4-amino-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium dichloride.

Molecular Properties

Compound Name3-[4-amino-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium dichloride
PubChem CID70008804
Molecular FormulaC18H36Cl2N4
Molecular Weight379.42 g/mol
Exact Mass378.23
IUPAC Name3-[4-amino-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium dichloride
SMILESC[N+](C)(C)CCCN(CCC[N+](C)(C)C)c1ccc(N)cc1.[Cl-].[Cl-]
InChIInChI=1S/C18H36N4.2ClH/c1-21(2,3)15-7-13-20(14-8-16-22(4,5)6)18-11-9-17(19)10-12-18;;/h9-12H,7-8,13-16,19H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyBOXOLPIILTWUAQ-UHFFFAOYSA-L
XLogP-3.72
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 5-3.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium dichloride?
The IUPAC name of 3-[4-amino-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium dichloride (CID 70008804) is 3-[4-amino-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium dichloride.
What is the SMILES notation for 3-[4-amino-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium dichloride?
The canonical SMILES for 3-[4-amino-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium dichloride is C[N+](C)(C)CCCN(CCC[N+](C)(C)C)c1ccc(N)cc1.[Cl-].[Cl-].
What is the InChIKey of 3-[4-amino-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium dichloride?
The InChIKey is BOXOLPIILTWUAQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H36N4.2ClH/c1-21(2,3)15-7-13-20(14-8-16-22(4,5)6)18-11-9-17(19)10-12-18;;/h9-12H,7-8,13-16,19H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of 3-[4-amino-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium dichloride?
3-[4-amino-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium dichloride has a molecular weight of 379.42 g/mol, XLogP of -3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium dichloride is sourced from PubChem (CID 70008804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).