X54

1-({4-[(3-aminopropyl)amino]butyl}amino)ethane-1,1-diol

Created:	2020-11-30
Last modified:	2021-02-03

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1 entries where X54 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	0
Bond Count	36
Aromatic Bond Count	0

2D diagram of X54

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Chemical Component Summary
Name	1-({4-[(3-aminopropyl)amino]butyl}amino)ethane-1,1-diol
Systematic Name (OpenEye OEToolkits)	1-[4-(3-azanylpropylamino)butylamino]ethane-1,1-diol
Formula	C₉ H₂₃ N₃ O₂
Molecular Weight	205.298
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(CCNCCCCNC(C)(O)O)N
SMILES	CACTVS	3.385	CC(O)(O)NCCCCNCCCN
SMILES	OpenEye OEToolkits	2.0.7	CC(NCCCCNCCCN)(O)O
Canonical SMILES	CACTVS	3.385	CC(O)(O)NCCCCNCCCN
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(NCCCCNCCCN)(O)O
InChI	InChI	1.03	InChI=1S/C9H23N3O2/c1-9(13,14)12-8-3-2-6-11-7-4-5-10/h11-14H,2-8,10H2,1H3
InChIKey	InChI	1.03	WAYWJVQKELFVTE-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	155487820

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