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Chemical ID: 5660473

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4ccc(cc4)OC)[O-]

Chemical ID:

5660473

Name [?]:

[2-(4-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)c4ccc(cc4)OC)[O-]

InChi [?]:

InChI=1/C28H34N2O6/c1-3-17-36-23-11-7-21(8-12-23)26(31)24-25(20-5-9-22(34-2)10-6-20)30(28(33)27(24)32)14-4-13-29-15-18-35-19-16-29/h5-12,25,31H,3-4,13-19H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,35,2,20,29,33,7,9,30,32,6,10,21,19,23,27,3,24,26,28,8,31,5,12,13,11,17,15,22,14,36,18,16,34,25,4/E:(5,6)(7,8)(9,10)(11,12)(15,16)(18,19)/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;s31;s34;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-41.6636
Area:	725.528
Solvation:	-59.8018
Coulombic:	-23.8505

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