MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

Feedback

Po-Pro-1

	Properties	Image
MNX_ID	MNXM129793
reference	chebi:52237
formula	C₂₀H₂₇I₂N₃O
global charge	0
mol weight	579.264
InChIKey	QBKMWMZYHZILHF-UHFFFAOYSA-L
InChI	InChI=1S/C20H27N3O.2HI/c1-21-18-8-5-6-9-19(18)24-20(21)16-17-10-13-22(14-11-17)12-7-15-23(2,3)4;;/h5-6,8-11,13-14,16H,7,12,15H2,1-4H3;2*1H/q+2;;/p-2
SMILES	C[N+]1=C(C=C2C=CN(CCC[N+](C)(C)C)C=C2)OC2=C1C=CC=C2.[I-].[I-]

MNX internals

InChI (mnx)	InChI=1/C20H27N3O.2HI/c1-21-18-8-5-6-9-19(18)24-20(21)16-17-10-13-22(14-11-17)12-7-15-23(2,3)4;;/h5-6,8-11,13-14,16H,7,12,15H2,1-4H3;2*1H/q+2;;
SMILES (mnx)	[CH3:1][N:21]1[C:18]2=[CH:8][CH:5]=[CH:6][CH:9]=[C:19]2[O+:24]=[C:20]1[CH:16]=[C:17]1[CH:10]=[CH:13][N:22]([CH2:12][CH2:7][CH2:15][N+:23]([CH3:2])([CH3:3])[CH3:4])[CH:14]=[CH:11]1.[IH:25].[IH:26]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:52237 chebi:52237 QBKMWMZYHZILHF-UHFFFAOYSA-L	Po-Pro-1 3-methyl-2-({1-[3-(trimethylammonio)propyl]pyridin-4(1H)-ylidene}methyl)-1,3-benzoxazol-3-ium diiodide 4-[(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-1-[3-(trimethylammonio)propyl]pyridinium diiodide Benzoxazolium, 3-methyl-2-[[1-[3-(trimethylammonio)propyl]-4(1H)-pyridinylidene]methyl]-, diiodide