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Chemical ID: 5668140

CCCOc1ccc(cc1)C2C(=C(c3ccccc3)[O-])C(=O)C(=O)N2CCC[NH+](CC)CC

Chemical ID:

5668140

Name [?]:

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

SMILES [?]:

CCCOc1ccc(cc1)C2C(=C(c3ccccc3)[O-])C(=O)C(=O)N2CCC[NH+](CC)CC

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,31,33,2,30,32,17,16,18,27,15,19,7,9,6,10,28,26,3,8,14,5,12,11,13,21,23,29,25,20,22,24,4/E:(2,3)(5,6)(8,9)(11,12)(13,14)(15,16)/rA:33cCCCOCCCCCCCCCCCCCCCO-COCONCCCN+CCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;w12;s13;s14;d15;s16;d17;d14s18;s13;s12;d21;s21;d23;s11s23;s25;s26;s27;s28;s29;s30;s29;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-40.1051
Area:	714.534
Solvation:	-57.9684
Coulombic:	-10.3433

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	450.57
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.31
LogP (Chemaxon):	-0.26

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value