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Chemical ID: 7445999

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2)OC(C)C)[O-])C(=O)C1=O)c3ccccc3OCC

Chemical ID:

7445999

Name [?]:

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

SMILES [?]:

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2)OC(C)C)[O-])C(=O)C1=O)c3ccccc3OCC

InChi [?]:

InChI=1/C28H36N2O5/c1-6-29(7-2)17-18-30-25(22-11-9-10-12-23(22)34-8-3)24(27(32)28(30)33)26(31)20-13-15-21(16-14-20)35-19(4)5/h9-16,19,25,31H,6-8,17-18H2,1-5H3

InChi Info:

AuxInfo=1/1/N:1,5,35,20,21,2,4,34,29,30,28,31,13,17,14,16,6,7,19,12,15,27,32,10,9,11,23,25,3,8,22,24,26,33,18/E:(1,2)(4,5)(6,7)(13,14)(15,16)/rA:35cCCN+CCCCNCCCCCCCCCOCCCO-COCOCCCCCCOCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;s19;s11;s10;d23;s8s23;d25;s9;s27;d28;s29;d30;d27s31;s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₆N₂O₅
All Atoms:	71
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	-35.5472
Area:	685.435
Solvation:	-52.6831
Coulombic:	-22.1355

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	480.596
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.39
LogP (Chemaxon):	0.38

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