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Chemical ID: 7458772

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+](CC)CC)c3ccc(c(c3)OC)OC)[O-]

Chemical ID:

7458772

Name [?]:

[1-(2-diethylammonioethyl)-2-(3,4-dimethoxyphenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-propoxyphenyl)-methanolate

SMILES [?]:

CCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+](CC)CC)c3ccc(c(c3)OC)OC)[O-]

InChi [?]:

InChI=1/C28H36N2O6/c1-6-17-36-21-12-9-19(10-13-21)26(31)24-25(20-11-14-22(34-4)23(18-20)35-5)30(28(33)27(24)32)16-15-29(7-2)8-3/h9-14,18,25,31H,6-8,15-17H2,1-5H3

InChi Info:

AuxInfo=1/1/N:1,23,25,35,33,2,22,24,7,9,27,6,10,28,20,19,3,31,8,26,5,29,30,12,13,11,17,15,21,14,36,18,16,34,32,4/E:(2,3)(7,8)(9,10)(12,13)/rA:36cCCCOCCCCCCCCCNCOCOCCN+CCCCCCCCCCOCOCO-/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s22;s21;s24;s13;s26;d27;s28;d29;d26s30;s30;s32;s29;s34;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₆N₂O₆
All Atoms:	72
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	-38.9359
Area:	720.101
Solvation:	-56.9384
Coulombic:	-26.3107

Bond Count [?]

All:	38
Single:	29
Double:	9
Rotors:	12
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	496.595
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.51
LogP (Chemaxon):	-0.21

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