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Chemical ID: 7446116

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2)OCC(C)C)[O-])C(=O)C1=O)c3ccc(cc3)Cl

Chemical ID:

7446116

Name [?]:

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

SMILES [?]:

CC[NH+](CC)CCN1C(C(=C(c2ccc(cc2)OCC(C)C)[O-])C(=O)C1=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C27H33ClN2O4/c1-5-29(6-2)15-16-30-24(19-7-11-21(28)12-8-19)23(26(32)27(30)33)25(31)20-9-13-22(14-10-20)34-17-18(3)4/h7-14,18,24,31H,5-6,15-17H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,5,21,22,2,4,29,33,13,17,30,32,14,16,6,7,19,20,28,12,31,15,10,9,11,24,26,34,3,8,23,25,27,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:34cCCN+CCCCNCCCCCCCCCOCCCCO-COCOCCCCCCCl/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;w10;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;s20;s20;s11;s10;d24;s8s24;d26;s9;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₃ClN₂O₄
All Atoms:	67
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-36.9549
Area:	703.701
Solvation:	-54.5474
Coulombic:	-13.3236

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	485.015
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.87
LogP (Chemaxon):	1.18

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