2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium trinitrate

C21H33N7O9S3 — CID 139144507

IUPAC2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium trinitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].c1csc(C[NH2+]CCN(CC[NH2+]Cc2cccs2)CC[NH2+]Cc2cccs2)c1
InChIInChI=1S/C21H30N4S3.3NO3/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*2-1(3)4/h1-6,13-15,22-24H,7-12,16-18H2;;;/q;3*-1/p+3
InChIKeyJYDBOTPEWJJXTC-UHFFFAOYSA-Q
MW623.74 g/mol
LogP0.05
Rot. Bonds15

About 2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium trinitrate

2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium trinitrate (PubChem CID 139144507) has the molecular formula C21H33N7O9S3 and a molecular weight of 623.74 g/mol. Its IUPAC name is 2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium trinitrate.

Molecular Properties

Compound Name2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium trinitrate
PubChem CID139144507
Molecular FormulaC21H33N7O9S3
Molecular Weight623.74 g/mol
Exact Mass623.15
IUPAC Name2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium trinitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].c1csc(C[NH2+]CCN(CC[NH2+]Cc2cccs2)CC[NH2+]Cc2cccs2)c1
InChIInChI=1S/C21H30N4S3.3NO3/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*2-1(3)4/h1-6,13-15,22-24H,7-12,16-18H2;;;/q;3*-1/p+3
InChIKeyJYDBOTPEWJJXTC-UHFFFAOYSA-Q
XLogP0.05
TPSA251.67 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.74
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N~1~,N~2~-bis(2-thienylmethyl)-1,2-ethanediamine
CID 450351
technetium-99;N-(thiophen-2-ylmethyl)-N',N'-bis[2-(thiophen-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 449979
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',N'-bis(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 102140878
N-(thiophen-2-ylmethyl)-N',N'-bis[2-(thiophen-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 449980
N-(thiophen-2-ylmethyl)-3-[4-[3-(thiophen-2-ylmethylamino)propyl]piperazin-1-yl]propan-1-amine
CID 6396237
2-Thiophen-2-yl-1,3-bis(thiophen-2-ylmethyl)imidazolidine-1,3-diium
CID 6926113
Thiophen-2-ylmethyl-[2-(thiophen-2-ylmethylazaniumyl)ethyl]azanium
CID 7037099
(2S,3R,4S,5S)-N,1-dibutyl-4-nitro-2,5-dithiophen-2-ylpyrrolidin-3-amine
CID 10716368
27,28-Dithia-3,6,9,16,19,22-hexazatricyclo[22.2.1.111,14]octacosa-1(26),11,13,24-tetraene
CID 13616394
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

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium trinitrate?
The IUPAC name of 2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium trinitrate (CID 139144507) is 2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium trinitrate.
What is the SMILES notation for 2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium trinitrate?
The canonical SMILES for 2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium trinitrate is O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([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 trinitrate?
The InChIKey is JYDBOTPEWJJXTC-UHFFFAOYSA-Q. The full InChI is InChI=1S/C21H30N4S3.3NO3/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*2-1(3)4/h1-6,13-15,22-24H,7-12,16-18H2;;;/q;3*-1/p+3.
What are the key properties of 2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium trinitrate?
2-[bis[2-(thiophen-2-ylmethylazaniumyl)ethyl]amino]ethyl-(thiophen-2-ylmethyl)azanium trinitrate has a molecular weight of 623.74 g/mol, XLogP of 0.05, 15 rotatable bonds, 3 hydrogen bond donors, and 13 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 trinitrate is sourced from PubChem (CID 139144507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).