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Chemical ID: 7183623

C=CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccncc3)CCC[NH+]4CCOCC4)O

Chemical ID:

7183623

Name [?]:

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

SMILES [?]:

C=CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccncc3)CCC[NH+]4CCOCC4)O

InChi [?]:

InChI=1/C26H29N3O5/c1-2-16-34-21-6-4-20(5-7-21)24(30)22-23(19-8-10-27-11-9-19)29(26(32)25(22)31)13-3-12-28-14-17-33-18-15-28/h2,4-11,23,31H,1,3,12-18H2/p+1

InChi Info:

AuxInfo=1/1/N:1,2,26,7,9,6,10,20,24,21,23,27,25,29,33,3,30,32,19,8,5,13,18,11,14,15,22,28,17,12,34,16,31,4/E:(4,5)(6,7)(8,9)(10,11)(14,15)(17,18)/rA:34cCCCOCCCCCCCOCCCONCCCCNCCCCCN+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;s31;s28s32;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₀N₃O₅₊
All Atoms:	64
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.5257
Area:	697.656
Solvation:	-38.9671
Coulombic:	-30.1298

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	464.534
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	2.29
LogP (Chemaxon):	-0.86

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value