Summary

IMPPAT Phytochemical identifier: IMPHY012922

Phytochemical name: Cyanine

Synonymous chemical names:
cyanine

External chemical identifiers:
CID:6436083, SureChEMBL:SCHEMBL4308109, MolPort-046-701-760

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Chemical structure information

SMILES:
CC(CCN1C=C/C(=Cc2cc[n+](c3c2cccc3)CCC(C)C)/c2c1cccc2)C.[I-]

InChI:
InChI=1S/C29H35N2.HI/c1-22(2)13-17-30-19-15-24(26-9-5-7-11-28(26)30)21-25-16-20-31(18-14-23(3)4)29-12-8-6-10-27(25)29;/h5-12,15-16,19-23H,13-14,17-18H2,1-4H3;1H/q+1;/p-1

InChIKey:
QGKMIGUHVLGJBR-UHFFFAOYSA-M

DeepSMILES:
CCCCNC=C/C=Cccc[n+]cc6cccc6))))))CCCC)C)))))))))/cc6cccc6))))))))))))C.[I-]

Functional groups:
[I-], c/C=C1C=CN(C)cc1, c[n+](c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC(=Cc2cc[nH+]c3ccccc23)c2ccccc2N1

Scaffold Graph/Node level:
C1CCC2C(CC3CCNC4CCCCC34)CCNC2C1

Scaffold Graph level:
C1CCC2C(C1)CCCC2CC1CCCC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Hydroquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: -0.025

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Chemical structure download