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Chemical ID: 5699507

CC[NH+](CC)CCCN1C(C(=C(c2ccccc2)[O-])C(=O)C1=O)c3ccc(cc3)OC(C)C

Chemical ID:

5699507

Name [?]:

[1-(3-diethylammoniopropyl)-2-(4-isopropoxyphenyl)-4,5-dioxo-pyrrolidin-3-ylidene]-phenyl-methanolate

SMILES [?]:

CC[NH+](CC)CCCN1C(C(=C(c2ccccc2)[O-])C(=O)C1=O)c3ccc(cc3)OC(C)C

InChi [?]:

InChI=1/C27H34N2O4/c1-5-28(6-2)17-10-18-29-24(20-13-15-22(16-14-20)33-19(3)4)23(26(31)27(29)32)25(30)21-11-8-7-9-12-21/h7-9,11-16,19,24,30H,5-6,10,17-18H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,5,32,33,2,4,16,15,17,7,14,18,25,29,26,28,6,8,31,24,13,27,11,10,12,20,22,3,9,19,21,23,30/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)(15,16)/rA:33cCCN+CCCCCNCCCCCCCCCO-COCOCCCCCCOCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;w11;s12;s13;d14;s15;d16;d13s17;s12;s11;d20;s9s20;d22;s10;s24;d25;s26;d27;d24s28;s27;s30;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₄N₂O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-38.8944
Area:	655.432
Solvation:	-55.2802
Coulombic:	-12.6771

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	450.57
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.41
LogP (Chemaxon):	-0.32

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