12S

6,6'-{[5-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)

Created:	2013-01-08
Last modified:	2013-04-24

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2 entries where 12S is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	0
Bond Count	65
Aromatic Bond Count	18

2D diagram of 12S

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Chemical Component Summary
Name	6,6'-{[5-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)
Systematic Name (OpenEye OEToolkits)	6-[2-[3-[2-(6-azanyl-4-methyl-pyridin-2-yl)ethyl]-5-(3-azanylpropyl)phenyl]ethyl]-4-methyl-pyridin-2-amine
Formula	C₂₅ H₃₃ N₅
Molecular Weight	403.563
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(N)cc(cc1CCc2cc(cc(c2)CCCN)CCc3nc(N)cc(c3)C)C
SMILES	CACTVS	3.370	Cc1cc(N)nc(CCc2cc(CCCN)cc(CCc3cc(C)cc(N)n3)c2)c1
SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)CCc3cc(cc(n3)N)C)CCCN
Canonical SMILES	CACTVS	3.370	Cc1cc(N)nc(CCc2cc(CCCN)cc(CCc3cc(C)cc(N)n3)c2)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)CCc3cc(cc(n3)N)C)CCCN
InChI	InChI	1.03	InChI=1S/C25H33N5/c1-17-10-22(29-24(27)12-17)7-5-20-14-19(4-3-9-26)15-21(16-20)6-8-23-11-18(2)13-25(28)30-23/h10-16H,3-9,26H2,1-2H3,(H2,27,29)(H2,28,30)
InChIKey	InChI	1.03	TUMIYXWSFLIVFR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	71304800
ChEMBL	CHEMBL2326358

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