Summary

IMPPAT Phytochemical identifier: IMPHY004505

Phytochemical name: Dequadin

Synonymous chemical names:
decamine

External chemical identifiers:
CID:5351247

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Chemical structure information

SMILES:
Nc1cc(C)[n+](c2c1cccc2)CCCCCCCCCC[n+]1c(C)cc(c2c1cccc2)N.[Cl-]

InChI:
InChI=1S/C30H38N4.ClH/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34;/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3;1H/p+1

InChIKey:
IHLKQCODTQXANL-UHFFFAOYSA-O

DeepSMILES:
NcccC)[n+]cc6cccc6))))))CCCCCCCCCC[n+]cC)cccc6cccc6))))))N.[Cl-]

Functional groups:
[Cl-], cN, c[n+](c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)ccc[n+]2CCCCCCCCCC[n+]1cccc2ccccc21

Scaffold Graph/Node level:
C(CCCCCN1CCCC2CCCCC21)CCCCN1CCCC2CCCCC21

Scaffold Graph level:
C(CCCCCC1CCCC2CCCCC12)CCCCC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Aminoquinolines and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP-Likeness score: -0.044

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Chemical structure download