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Chemical ID: 7441769

CCCOc1cccc(c1)C2C(=C(c3ccc4c(c3)OCCO4)[O-])C(=O)C(=O)N2Cc5cc[nH+]cc5

Chemical ID:

7441769

Name [?]:

2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl-[4,5-dioxo-2-(3-propoxyphenyl)-1-(1H-pyridin-4-ylmethyl)pyrrolidin-3-ylidene]-methanolate

SMILES [?]:

CCCOc1cccc(c1)C2C(=C(c3ccc4c(c3)OCCO4)[O-])C(=O)C(=O)N2Cc5cc[nH+]cc5

InChi [?]:

InChI=1/C28H26N2O6/c1-2-12-34-21-5-3-4-19(15-21)25-24(26(31)20-6-7-22-23(16-20)36-14-13-35-22)27(32)28(33)30(25)17-18-8-10-29-11-9-18/h3-11,15-16,25,31H,2,12-14,17H2,1H3

InChi Info:

AuxInfo=1/1/N:1,2,7,8,6,15,16,32,36,33,35,3,22,21,10,19,30,31,9,14,5,17,18,12,11,13,25,27,34,29,24,26,28,4,23,20/E:(8,9)(10,11)/rA:36cCCCOCCCCCCCCCCCCCCCOCCOO-COCONCCCCN+CC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s21;s17s22;s13;s12;d25;s25;d27;s11s27;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₆N₂O₆
All Atoms:	62
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	-44.3247
Area:	679.324
Solvation:	-61.3078
Coulombic:	-47.2718

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	486.516
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	3.33
LogP (Chemaxon):	1.51

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value