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Chemical ID: 5695717

CCOc1ccc(cc1OCC)C2C(=C(c3ccccc3)[O-])C(=O)C(=O)N2Cc4ccc[nH+]c4

Chemical ID:

5695717

Name [?]:

[2-(3,4-diethoxyphenyl)-4,5-dioxo-1-(1H-pyridin-5-ylmethyl)pyrrolidin-3-ylidene]-phenyl-methanolate

SMILES [?]:

CCOc1ccc(cc1OCC)C2C(=C(c3ccccc3)[O-])C(=O)C(=O)N2Cc4ccc[nH+]c4

InChi [?]:

InChI=1/C27H26N2O5/c1-3-33-21-13-12-20(15-22(21)34-4-2)24-23(25(30)19-10-6-5-7-11-19)26(31)27(32)29(24)17-18-9-8-14-28-16-18/h5-16,24,30H,3-4,17H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,12,2,11,19,18,20,31,30,17,21,6,5,32,8,34,28,29,16,7,4,9,14,13,15,23,25,33,27,22,24,26,3,10/E:(6,7)(10,11)/rA:34cCCOCCCCCCOCCCCCCCCCCCO-COCONCCCCCN+C/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;w14;s15;s16;d17;s18;d19;d16s20;s15;s14;d23;s23;d25;s13s25;s27;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₆N₂O₅
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-44.9271
Area:	671.461
Solvation:	-61.7136
Coulombic:	-38.0371

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	458.506
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.42
LogP (Chemaxon):	1.95

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value