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Chemical ID: 5721620

Cc1cc(ccc1OC(C)C)C(=C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4ccc(cc4)O)[O-]

Chemical ID:

5721620

Name [?]:

[2-(4-hydroxyphenyl)-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-4,5-dioxo-pyrrolidin-3-ylidene]-(4-isopropoxy-3-methyl-phenyl)-methanolate

SMILES [?]:

Cc1cc(ccc1OC(C)C)C(=C2C(N(C(=O)C2=O)CCC[NH+]3CCOCC3)c4ccc(cc4)O)[O-]

InChi [?]:

InChI=1/C28H34N2O6/c1-18(2)36-23-10-7-21(17-19(23)3)26(32)24-25(20-5-8-22(31)9-6-20)30(28(34)27(24)33)12-4-11-29-13-15-35-16-14-29/h5-10,17-18,25,31-32H,4,11-16H2,1-3H3

InChi Info:

AuxInfo=1/1/N:10,11,1,21,30,34,5,31,33,6,22,20,24,28,25,27,3,9,2,29,4,32,7,13,14,12,18,16,23,15,35,36,19,17,26,8/E:(1,2)(5,6)(8,9)(13,14)(15,16)/rA:36cCCCCCCCOCCCCCCNCOCOCCCN+CCOCCCCCCCCOO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s9;s4;w12;s13;s14;s15;d16;s13s16;d18;s15;s20;s21;s22;s23;s24;s25;s26;s23s27;s14;s29;d30;s31;d32;d29s33;s32;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₄N₂O₆
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	-43.5435
Area:	709.925
Solvation:	-61.2917
Coulombic:	-30.1077

Bond Count [?]

All:	39
Single:	30
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	494.579
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	2.98
LogP (Chemaxon):	0.6

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