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Chemical ID: 7451185

CCOc1ccccc1C2C(=C(c3ccc(cc3)OC(C)C)[O-])C(=O)C(=O)N2CCC[NH+]4CCOCC4

Chemical ID:

7451185

Name [?]:

[2-(2-ethoxyphenyl)-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-4,5-dioxo-pyrrolidin-3-ylidene]-(4-isopropoxyphenyl)-methanolate

SMILES [?]:

CCOc1ccccc1C2C(=C(c3ccc(cc3)OC(C)C)[O-])C(=O)C(=O)N2CCC[NH+]4CCOCC4

InChi [?]:

InChI=1/C29H36N2O6/c1-4-36-24-9-6-5-8-23(24)26-25(27(32)21-10-12-22(13-11-21)37-20(2)3)28(33)29(34)31(26)15-7-14-30-16-18-35-19-17-30/h5-6,8-13,20,26,32H,4,7,14-19H2,1-3H3

InChi Info:

AuxInfo=1/1/N:1,21,22,2,7,6,30,8,5,14,18,15,17,31,29,33,37,34,36,20,13,16,9,4,11,10,12,24,26,32,28,23,25,27,35,3,19/E:(2,3)(10,11)(12,13)(16,17)(18,19)/rA:37cCCOCCCCCCCCCCCCCCCOCCCO-COCONCCCN+CCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s19;s20;s20;s12;s11;d24;s24;d26;s10s26;s28;s29;s30;s31;s32;s33;s34;s35;s32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₆N₂O₆
All Atoms:	73
Heavy Atoms:	37
Chiral Atoms:	None

ZAP Information [?]

Total:	-40.3588
Area:	724.618
Solvation:	-58.4743
Coulombic:	-25.1483

Bond Count [?]

All:	40
Single:	31
Double:	9
Rotors:	10
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.5
LogP (Chemaxon):	None

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value