Summary
IMPPAT Phytochemical identifier: IMPHY008738
Phytochemical name: Rhodamine B
Synonymous chemical names:rhodamine b
External chemical identifiers:CID:6694, ChEMBL:CHEMBL428971, ChEBI:52334, FDASRS:K7G5SCF8IL, SureChEMBL:SCHEMBL16280, MolPort-002-132-048
Chemical structure information
SMILES:
CCN(c1ccc2c(c1)oc1-c(c2c2ccccc2C(=O)O)ccc(=[N+](CC)CC)c1)CC.[Cl-]InChI:
InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1HInChIKey:
PYWVYCXTNDRMGF-UHFFFAOYSA-NDeepSMILES:
CCNcccccc6)oc-cc6cccccc6C=O)O)))))))))ccc=[N+]CC))CC)))c6))))))))))))CC.[Cl-]Functional groups:
[Cl-], c=[N+](C)C, cC(=O)O, cN(C)C, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
[NH2+]=c1ccc2c(-c3ccccc3)c3ccccc3oc-2c1Scaffold Graph/Node level:
NC1CCC2C(C1)OC1CCCCC1C2C1CCCCC1Scaffold Graph level:
CC1CCC2C(C1)CC1CCCCC1C2C1CCCCC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organoheterocyclic compoundsClassyFire Class: Benzopyrans
ClassyFire Subclass: 1-benzopyrans
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP-Likeness score: -0.247
Chemical structure download
