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Chemical ID: 7449627

CCCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3ccc(cc3OC)OC)[O-]

Chemical ID:

7449627

Name [?]:

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

SMILES [?]:

CCCCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3ccc(cc3OC)OC)[O-]

InChi [?]:

InChI=1/C27H34N2O6/c1-6-7-16-35-19-10-8-18(9-11-19)25(30)23-24(21-13-12-20(33-4)17-22(21)34-5)29(15-14-28(2)3)27(32)26(23)31/h8-13,17,24,30H,6-7,14-16H2,1-5H3

InChi Info:

AuxInfo=1/1/N:1,23,24,34,32,2,3,8,10,7,11,27,26,21,20,4,29,9,6,28,25,30,13,14,12,18,16,22,15,35,19,17,33,31,5/E:(2,3)(8,9)(10,11)/rA:35cCCCCOCCCCCCCCCNCOCOCCN+CCCCCCCCOCOCO-/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;w12;s13;s14;s15;d16;s13s16;d18;s15;s20;s21;s22;s22;s14;s25;d26;s27;d28;d25s29;s30;s31;s28;s33;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₄N₂O₆
All Atoms:	69
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	-40.5696
Area:	699.185
Solvation:	-58.0492
Coulombic:	-25.8545

Bond Count [?]

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

Chemical Properties

Molecular Weight:	482.569
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.5
LogP (Chemaxon):	-0.26

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