Summary

IMPPAT Phytochemical identifier: IMPHY003149

Phytochemical name: sodium;2-[[7-(dimethylamino)-3,4-dioxo-10H-phenoxazin-1-yl]amino]benzenesulfonate

Synonymous chemical names:
delphine

External chemical identifiers:
CID:25113338

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Chemical structure information

SMILES:
CN(c1ccc2c(c1)oc1=c([nH]2)c(cc(=O)c1=O)Nc1ccccc1S(=O)(=O)[O-])C.[Na+]

InChI:
InChI=1S/C20H17N3O6S.Na/c1-23(2)11-7-8-12-16(9-11)29-20-18(22-12)14(10-15(24)19(20)25)21-13-5-3-4-6-17(13)30(26,27)28;/h3-10,21-22H,1-2H3,(H,26,27,28);/q;+1/p-1

InChIKey:
AYOQUJYZUXWKKE-UHFFFAOYSA-M

DeepSMILES:
CNcccccc6)oc=c[nH]6)ccc=O)c6=O))))Ncccccc6S=O)=O)[O-]))))))))))))))))))C.[Na+]

Functional groups:
[Na+], c=O, cN(C)C, cNc, cS(=O)(=O)[O-], c[nH]c, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(Nc2ccccc2)c2[nH]c3ccccc3oc=2c1=O

Scaffold Graph/Node level:
OC1CC(NC2CCCCC2)C2NC3CCCCC3OC2C1O

Scaffold Graph level:
CC1CC(CC2CCCCC2)C2CC3CCCCC3CC2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzoxazines

ClassyFire Subclass: Phenoxazines

NP-Likeness score: -0.445

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Chemical structure download