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Chemical ID: 7456064

C[NH+](C)CCN1C(C(=C(c2ccc(cc2)OCc3ccccc3)[O-])C(=O)C1=O)c4ccc(cc4)O

Chemical ID:

7456064

Name [?]:

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

SMILES [?]:

C[NH+](C)CCN1C(C(=C(c2ccc(cc2)OCc3ccccc3)[O-])C(=O)C1=O)c4ccc(cc4)O

InChi [?]:

InChI=1/C28H28N2O5/c1-29(2)16-17-30-25(20-8-12-22(31)13-9-20)24(27(33)28(30)34)26(32)21-10-14-23(15-11-21)35-18-19-6-4-3-5-7-19/h3-15,25,31-32H,16-18H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,3,21,20,22,19,23,30,34,11,15,31,33,12,14,4,5,17,18,29,10,32,13,8,7,9,25,27,2,6,35,24,26,28,16/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:35cCN+CCCNCCCCCCCCCOCCCCCCCO-COCOCCCCCCO/rB:s1;s2;s2;s4;s5;s6;s7;w8;s9;s10;d11;s12;d13;d10s14;s13;s16;s17;s18;d19;s20;d21;d18s22;s9;s8;d25;s6s25;d27;s7;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₈N₂O₅
All Atoms:	63
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	-39.9019
Area:	693.363
Solvation:	-57.2359
Coulombic:	-28.8482

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	472.532
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.63
LogP (Chemaxon):	0.54

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