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Chemical ID: 5701010

Cc1ccc(cc1)C2C(=C(c3ccc(cc3)OC)[O-])C(=O)C(=O)N2CCC[NH+](C)C

Chemical ID:

5701010

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)C2C(=C(c3ccc(cc3)OC)[O-])C(=O)C(=O)N2CCC[NH+](C)C

InChi [?]:

InChI=1/C24H28N2O4/c1-16-6-8-17(9-7-16)21-20(22(27)18-10-12-19(30-4)13-11-18)23(28)24(29)26(21)15-5-14-25(2)3/h6-13,21,27H,5,14-15H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,29,30,18,26,3,7,4,6,12,16,13,15,27,25,2,5,11,14,9,8,10,20,22,28,24,19,21,23,17/E:(2,3)(6,7)(8,9)(10,11)(12,13)/rA:30cCCCCCCCCCCCCCCCCOCO-COCONCCCN+CC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;w9;s10;s11;d12;s13;d14;d11s15;s14;s17;s10;s9;d20;s20;d22;s8s22;s24;s25;s26;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₈N₂O₄
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	-43.031
Area:	634.985
Solvation:	-58.9057
Coulombic:	-9.51676

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	408.49
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.12
LogP (Chemaxon):	-0.86

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