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Chemical ID: 7193997

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

Chemical ID:

7193997

Name [?]:

2-[3-(4-benzyloxybenzoyl)-2-(4-hydroxyphenyl)-4,5-dioxo-pyrrolidin-1-yl]ethyl-dimethyl-ammonium

SMILES [?]:

C[NH+](C)CCN1C(C(C(=O)C1=O)C(=O)c2ccc(cc2)OCc3ccccc3)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/h3-15,24-25,31H,16-18H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,3,26,25,27,24,28,30,34,16,20,31,33,17,19,4,5,22,23,29,15,32,18,8,7,13,9,11,2,6,35,14,10,12,21/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:35cCN+CCCNCCCOCOCOCCCCCCOCCCCCCCCCCCCCO/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s6s9;d11;s8;d13;s13;s15;d16;s17;d18;d15s19;s18;s21;s22;s23;d24;s25;d26;d23s27;s7;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₉N₂O₅₊
All Atoms:	64
Heavy Atoms:	35
Chiral Atoms:	2

ZAP Information [?]

Total:	-20.5926
Area:	740.917
Solvation:	-39.1156
Coulombic:	-27.0042

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	473.54
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.08
LogP (Chemaxon):	4.07

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