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Chemical ID: 7440872

CC(C)Oc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3)Cl)[O-]

Chemical ID:

7440872

Name [?]:

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

SMILES [?]:

CC(C)Oc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCC[NH+](C)C)c3ccc(cc3)Cl)[O-]

InChi [?]:

InChI=1/C25H29ClN2O4/c1-16(2)32-20-12-8-18(9-13-20)23(29)21-22(17-6-10-19(26)11-7-17)28(25(31)24(21)30)15-5-14-27(3)4/h6-13,16,22,29H,5,14-15H2,1-4H3

InChi Info:

AuxInfo=1/1/N:1,3,23,24,20,26,30,7,9,27,29,6,10,21,19,2,25,8,28,5,12,13,11,17,15,31,22,14,32,18,16,4/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:32cCCCOCCCCCCCCCNCOCOCCCN+CCCCCCCCClO-/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s22;s22;s13;s25;d26;s27;d28;d25s29;s28;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₉ClN₂O₄
All Atoms:	61
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-40.7831
Area:	677.9
Solvation:	-57.7305
Coulombic:	-11.4388

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	456.962
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.19
LogP (Chemaxon):	-0.24

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