1TN

5-hexyl-2-(2-nitrophenoxy)phenol

Created:	2014-02-10
Last modified:	2014-09-05

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1 entries where 1TN is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	12

2D diagram of 1TN

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Chemical Component Summary
Name	5-hexyl-2-(2-nitrophenoxy)phenol
Systematic Name (OpenEye OEToolkits)	5-hexyl-2-(2-nitrophenoxy)phenol
Formula	C₁₈ H₂₁ N O₄
Molecular Weight	315.364
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c2c(Oc1ccc(cc1O)CCCCCC)cccc2
SMILES	CACTVS	3.385	CCCCCCc1ccc(Oc2ccccc2[N+]([O-])=O)c(O)c1
SMILES	OpenEye OEToolkits	1.9.2	CCCCCCc1ccc(c(c1)O)Oc2ccccc2[N+](=O)[O-]
Canonical SMILES	CACTVS	3.385	CCCCCCc1ccc(Oc2ccccc2[N+]([O-])=O)c(O)c1
Canonical SMILES	OpenEye OEToolkits	1.9.2	CCCCCCc1ccc(c(c1)O)Oc2ccccc2[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C18H21NO4/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)23-17-10-7-6-9-15(17)19(21)22/h6-7,9-13,20H,2-5,8H2,1H3
InChIKey	InChI	1.03	ASCHWJRXPZBPHV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	44450122
ChEMBL	CHEMBL264415

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