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Chemical ID: 5688835

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4cccc(c4)OC)[O-]

Chemical ID:

5688835

Name [?]:

[2-(3-methoxyphenyl)-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-4,5-dioxo-pyrrolidin-3-ylidene]-(4-propoxyphenyl)-methanolate

SMILES [?]:

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4cccc(c4)OC)[O-]

InChi [?]:

InChI=1/C28H34N2O6/c1-3-16-36-22-10-8-20(9-11-22)26(31)24-25(21-6-4-7-23(19-21)34-2)30(28(33)27(24)32)13-5-12-29-14-17-35-18-15-29/h4,6-11,19,25,31H,3,5,12-18H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,35,2,30,20,29,31,7,9,6,10,21,19,23,27,3,24,26,33,8,28,5,32,12,13,11,17,15,22,14,36,18,16,34,25,4/E:(8,9)(10,11)(14,15)(17,18)/rA:36cCCCOCCCCCCCCCNCOCOCCCN+CCOCCCCCCCCOCO-/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s22;s23;s24;s25;s22s26;s13;s28;d29;s30;d31;d28s32;s32;s34;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₄N₂O₆
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	-43.3439
Area:	715.94
Solvation:	-61.2424
Coulombic:	-22.2771

Bond Count [?]

All:	39
Single:	30
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	494.579
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.98
LogP (Chemaxon):	0.19

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value