2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium;tris(dihydrogen phosphate)

C21H39N4O12P3S3 — CID 139145131

IUPAC2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium;tris(dihydrogen phosphate)
SMILESO=P([O-])(O)O.O=P([O-])(O)O.O=P([O-])(O)O.c1csc(C[NH2+]CCN(CC[NH2+]Cc2cccs2)CC[NH2+]Cc2cccs2)c1
InChIInChI=1S/C21H30N4S3.3H3O4P/c1-4-19(26-13-1)16-22-7-10-25(11-8-23-17-20-5-2-14-27-20)12-9-24-18-21-6-3-15-28-21;3*1-5(2,3)4/h1-6,13-15,22-24H,7-12,16-18H2;3*(H3,1,2,3,4)
InChIKeyYKTJIFSLQSNBJC-UHFFFAOYSA-N
MW728.68 g/mol
LogP-3.92
Rot. Bonds15

About 2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium;tris(dihydrogen phosphate)

2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium;tris(dihydrogen phosphate) (PubChem CID 139145131) has the molecular formula C21H39N4O12P3S3 and a molecular weight of 728.68 g/mol. Its IUPAC name is 2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium;tris(dihydrogen phosphate).

Molecular Properties

Compound Name2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium;tris(dihydrogen phosphate)
PubChem CID139145131
Molecular FormulaC21H39N4O12P3S3
Molecular Weight728.68 g/mol
Exact Mass728.09
IUPAC Name2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium;tris(dihydrogen phosphate)
SMILESO=P([O-])(O)O.O=P([O-])(O)O.O=P([O-])(O)O.c1csc(C[NH2+]CCN(CC[NH2+]Cc2cccs2)CC[NH2+]Cc2cccs2)c1
InChIInChI=1S/C21H30N4S3.3H3O4P/c1-4-19(26-13-1)16-22-7-10-25(11-8-23-17-20-5-2-14-27-20)12-9-24-18-21-6-3-15-28-21;3*1-5(2,3)4/h1-6,13-15,22-24H,7-12,16-18H2;3*(H3,1,2,3,4)
InChIKeyYKTJIFSLQSNBJC-UHFFFAOYSA-N
XLogP-3.92
TPSA294.84 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.68
LogP ≤ 5-3.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

technetium-99;N-(thiophen-2-ylmethyl)-N',N'-bis[2-(thiophen-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 449979
2-[Bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium trinitrate
CID 139144507
39,40,41-Trithia-1,14-diaza-4,11,17,24,29,36-hexazoniapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,8,19,21,31,33-hexaene;hexabromide;dodecahydrate
CID 139182706
N-[(5-methylthiophen-2-yl)methyl]-N',N'-bis[2-[(5-methylthiophen-2-yl)methylamino]ethyl]ethane-1,2-diamine
CID 59751000
N-(thiophen-2-ylmethyl)-N',N'-bis[2-(thiophen-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 449980
39,40,41-Trithia-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.16,9.119,22.131,34]hentetraconta-6,8,19,21,31,33-hexaene
CID 15300379
N-(thiophen-2-ylmethyl)-N',N'-bis[3-(thiophen-2-ylmethylamino)propyl]propane-1,3-diamine
CID 139086263

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium;tris(dihydrogen phosphate)?
The IUPAC name of 2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium;tris(dihydrogen phosphate) (CID 139145131) is 2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium;tris(dihydrogen phosphate).
What is the SMILES notation for 2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium;tris(dihydrogen phosphate)?
The canonical SMILES for 2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium;tris(dihydrogen phosphate) is O=P([O-])(O)O.O=P([O-])(O)O.O=P([O-])(O)O.c1csc(C[NH2+]CCN(CC[NH2+]Cc2cccs2)CC[NH2+]Cc2cccs2)c1.
What is the InChIKey of 2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium;tris(dihydrogen phosphate)?
The InChIKey is YKTJIFSLQSNBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4S3.3H3O4P/c1-4-19(26-13-1)16-22-7-10-25(11-8-23-17-20-5-2-14-27-20)12-9-24-18-21-6-3-15-28-21;3*1-5(2,3)4/h1-6,13-15,22-24H,7-12,16-18H2;3*(H3,1,2,3,4).
What are the key properties of 2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium;tris(dihydrogen phosphate)?
2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium;tris(dihydrogen phosphate) has a molecular weight of 728.68 g/mol, XLogP of -3.92, 15 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium;tris(dihydrogen phosphate) is sourced from PubChem (CID 139145131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).