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Chemical ID: 7460515

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

Chemical ID:

7460515

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C30H32N2O5/c1-3-31(4-2)18-19-32-27(22-10-14-24(33)15-11-22)26(29(35)30(32)36)28(34)23-12-16-25(17-13-23)37-20-21-8-6-5-7-9-21/h5-17,27,33-34H,3-4,18-20H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,5,2,4,23,22,24,21,25,32,36,13,17,33,35,14,16,6,7,19,20,31,12,34,15,10,9,11,27,29,3,8,37,26,28,30,18/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:37cCCN+CCCCNCCCCCCCCCOCCCCCCCO-COCOCCCCCCO/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;s20;d21;s22;d23;d20s24;s11;s10;d27;s8s27;d29;s9;s31;d32;s33;d34;d31s35;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₂N₂O₅
All Atoms:	69
Heavy Atoms:	37
Chiral Atoms:	None

ZAP Information [?]

Total:	-37.0195
Area:	724.686
Solvation:	-55.1367
Coulombic:	-30.1425

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	10
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.47
LogP (Chemaxon):	None

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