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Chemical ID: 5749956

Cc1cc(ccc1OC(C)C)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3cc(c(c(c3)OC)OC)OC)[O-]

Chemical ID:

5749956

Name [?]:

[1-(2-dimethylammonioethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)-pyrrolidin-3-ylidene]-(4-isopropoxy-3-methyl-phenyl)-methanolate

SMILES [?]:

Cc1cc(ccc1OC(C)C)C(=C2C(N(C(=O)C2=O)CC[NH+](C)C)c3cc(c(c(c3)OC)OC)OC)[O-]

InChi [?]:

InChI=1/C28H36N2O7/c1-16(2)37-20-10-9-18(13-17(20)3)25(31)23-24(30(12-11-29(4)5)28(33)26(23)32)19-14-21(34-6)27(36-8)22(15-19)35-7/h9-10,13-16,24,31H,11-12H2,1-8H3

InChi Info:

AuxInfo=1/1/N:10,11,1,23,24,32,36,34,5,6,21,20,3,30,26,9,2,4,25,7,29,27,13,14,12,18,28,16,22,15,37,19,17,31,35,33,8/E:(1,2)(4,5)(6,7)(14,15)(21,22)(34,35)/rA:37cCCCCCCCOCCCCCCNCOCOCCN+CCCCCCCCOCOCOCO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s9;s4;w12;s13;s14;s15;d16;s13s16;d18;s15;s20;s21;s22;s22;s14;s25;d26;s27;d28;d25s29;s29;s31;s28;s33;s27;s35;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₆N₂O₇
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	-43.1292
Area:	702.79
Solvation:	-60.6989
Coulombic:	-31.3361

Bond Count [?]

All:	39
Single:	30
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	512.595
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	2.78
LogP (Chemaxon):	-0.45

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