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Chemical ID: 5712512

CCCOc1ccc(cc1)C2C(=C(c3ccc(cc3)C)[O-])C(=O)C(=O)N2CCC[NH+](CC)CC

Chemical ID:

5712512

Name [?]:

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

SMILES [?]:

CCCOc1ccc(cc1)C2C(=C(c3ccc(cc3)C)[O-])C(=O)C(=O)N2CCC[NH+](CC)CC

InChi [?]:

InChI=1/C28H36N2O4/c1-5-19-34-23-15-13-21(14-16-23)25-24(26(31)22-11-9-20(4)10-12-22)27(32)28(33)30(25)18-8-17-29(6-2)7-3/h9-16,25,31H,5-8,17-19H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,32,34,20,2,31,33,28,16,18,15,19,7,9,6,10,29,27,3,17,8,14,5,12,11,13,22,24,30,26,21,23,25,4/E:(2,3)(6,7)(9,10)(11,12)(13,14)(15,16)/rA:34cCCCOCCCCCCCCCCCCCCCCO-COCONCCCN+CCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s13;s12;d22;s22;d24;s11s24;s26;s27;s28;s29;s30;s31;s30;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₆N₂O₄
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-39.5517
Area:	735.021
Solvation:	-57.9273
Coulombic:	-10.0487

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	464.597
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.74
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

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Chemical Mix	Source	External ID	Descriptor	Value