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Chemical ID: 7446697

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

Chemical ID:

7446697

Name [?]:

[1-(2-dimethylammonioethyl)-2-(4-hydroxy-3-methoxy-phenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-(4-propoxyphenyl)-methanolate

SMILES [?]:

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

InChi [?]:

InChI=1/C25H30N2O6/c1-5-14-33-18-9-6-16(7-10-18)23(29)21-22(17-8-11-19(28)20(15-17)32-4)27(13-12-26(2)3)25(31)24(21)30/h6-11,15,22,28-29H,5,12-14H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,22,23,31,2,7,9,25,6,10,26,20,19,3,29,8,24,5,27,28,12,13,11,17,15,21,14,32,33,18,16,30,4/E:(2,3)(6,7)(9,10)/rA:33cCCCOCCCCCCCCCNCOCOCCN+CCCCCCCCOCOO-/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s21;s13;s24;d25;s26;d27;d24s28;s28;s30;s27;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₀N₂O₆
All Atoms:	63
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-40.7509
Area:	662.954
Solvation:	-57.3247
Coulombic:	-35.2808

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	454.516
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	2.61
LogP (Chemaxon):	-0.67

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