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Chemical ID: 7443001

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2)OCC(C)C)[O-])C(=O)C1=O)c3ccccc3OC

Chemical ID:

7443001

Name [?]:

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

SMILES [?]:

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2)OCC(C)C)[O-])C(=O)C1=O)c3ccccc3OC

InChi [?]:

InChI=1/C28H36N2O5/c1-6-29(7-2)16-17-30-25(22-10-8-9-11-23(22)34-5)24(27(32)28(30)33)26(31)20-12-14-21(15-13-20)35-18-19(3)4/h8-15,19,25,31H,6-7,16-18H2,1-5H3

InChi Info:

AuxInfo=1/1/N:1,5,21,22,35,2,4,30,31,29,32,13,17,14,16,6,7,19,20,12,15,28,33,10,9,11,24,26,3,8,23,25,27,34,18/E:(1,2)(3,4)(6,7)(12,13)(14,15)/rA:35cCCN+CCCCNCCCCCCCCCOCCCCO-COCOCCCCCCOC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;s20;s20;s11;s10;d24;s8s24;d26;s9;s28;d29;s30;d31;d28s32;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-36.7516
Area:	690.331
Solvation:	-54.0099
Coulombic:	-21.5325

Bond Count [?]

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

Chemical Properties

Molecular Weight:	480.596
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.16
LogP (Chemaxon):	0.5

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