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Chemical ID: 7461799

CCCOc1ccc(cc1)C2C(=C(c3ccc4c(c3)OCCO4)[O-])C(=O)C(=O)N2CCC[NH+](CC)CC

Chemical ID:

7461799

Name [?]:

[1-(3-diethylammoniopropyl)-4,5-dioxo-2-(4-propoxyphenyl)-pyrrolidin-3-ylidene]-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)methanolate

SMILES [?]:

CCCOc1ccc(cc1)C2C(=C(c3ccc4c(c3)OCCO4)[O-])C(=O)C(=O)N2CCC[NH+](CC)CC

InChi [?]:

InChI=1/C29H36N2O6/c1-4-16-35-22-11-8-20(9-12-22)26-25(27(32)21-10-13-23-24(19-21)37-18-17-36-23)28(33)29(34)31(26)15-7-14-30(5-2)6-3/h8-13,19,26,32H,4-7,14-18H2,1-3H3

InChi Info:

AuxInfo=1/1/N:1,35,37,2,34,36,31,7,9,15,6,10,16,32,30,3,22,21,19,8,14,5,17,18,12,11,13,25,27,33,29,24,26,28,4,23,20/E:(2,3)(5,6)(8,9)(11,12)/rA:37cCCCOCCCCCCCCCCCCCCCOCCOO-COCONCCCN+CCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s21;s17s22;s13;s12;d25;s25;d27;s11s27;s29;s30;s31;s32;s33;s34;s33;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₆N₂O₆
All Atoms:	73
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	-39.901
Area:	760.498
Solvation:	-58.9135
Coulombic:	-26.3836

Bond Count [?]

All:	40
Single:	31
Double:	9
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	508.606
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.93
LogP (Chemaxon):	-0.97

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value