Summary

IMPPAT Phytochemical identifier: IMPHY002959

Phytochemical name: Tetramethylrosamine chloride

Synonymous chemical names:
rosamine

External chemical identifiers:
CID:2762680, ChEMBL:CHEMBL2203445, ChEBI:72443

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Chemical structure information

SMILES:
CN(c1ccc2c(c1)oc1-c(c2c2ccccc2)ccc(=[N+](C)C)c1)C.[Cl-]

InChI:
InChI=1S/C23H23N2O.ClH/c1-24(2)17-10-12-19-21(14-17)26-22-15-18(25(3)4)11-13-20(22)23(19)16-8-6-5-7-9-16;/h5-15H,1-4H3;1H/q+1;/p-1

InChIKey:
KXVADGBQPMPMIQ-UHFFFAOYSA-M

DeepSMILES:
CNcccccc6)oc-cc6cccccc6)))))))ccc=[N+]C)C))c6))))))))))))C.[Cl-]

Functional groups:
[Cl-], c=[N+](C)C, cN(C)C, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
[NH2+]=c1ccc2c(-c3ccccc3)c3ccccc3oc-2c1

Scaffold Graph/Node level:
NC1CCC2C(C1)OC1CCCCC1C2C1CCCCC1

Scaffold Graph level:
CC1CCC2C(C1)CC1CCCCC1C2C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: -0.167

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Chemical structure download