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Chemical ID: 7187057

C=CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccnc3)CC[NH+]4CCOCC4)O

Chemical ID:

7187057

Name [?]:

4-(4-allyloxybenzoyl)-3-hydroxy-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-5-(3-pyridyl)-5H-pyrrol-2-one

SMILES [?]:

C=CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccnc3)CC[NH+]4CCOCC4)O

InChi [?]:

InChI=1/C25H27N3O5/c1-2-14-33-20-7-5-18(6-8-20)23(29)21-22(19-4-3-9-26-17-19)28(25(31)24(21)30)11-10-27-12-15-32-16-13-27/h2-9,17,22,30H,1,10-16H2/p+1

InChi Info:

AuxInfo=1/1/N:1,2,21,20,7,9,6,10,22,26,25,28,32,3,29,31,24,8,19,5,13,18,11,14,15,23,27,17,12,33,16,30,4/E:(5,6)(7,8)(12,13)(15,16)/rA:33cCCCOCCCCCCCOCCCONCCCCCNCCCN+CCOCCO/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s17;s25;s26;s27;s28;s29;s30;s27s31;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₈N₃O₅₊
All Atoms:	61
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.9002
Area:	686.561
Solvation:	-39.0642
Coulombic:	-29.3008

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	450.507
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	1.93
LogP (Chemaxon):	-0.45

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value