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Chemical ID: 6744819

Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)N(C)C)CC[NH+]4CCOCC4)O

Chemical ID:

6744819

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)N(C)C)CC[NH+]4CCOCC4)O

InChi [?]:

InChI=1/C26H31N3O4/c1-18-4-6-20(7-5-18)24(30)22-23(19-8-10-21(11-9-19)27(2)3)29(26(32)25(22)31)13-12-28-14-16-33-17-15-28/h4-11,23,31H,12-17H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,23,24,3,7,4,6,17,21,18,20,26,25,28,32,29,31,2,16,5,19,10,15,8,11,12,22,27,14,9,33,13,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)/rA:33cCCCCCCCCOCCCONCCCCCCCNCCCCN+CCOCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s22;s14;s25;s26;s27;s28;s29;s30;s27s31;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₂N₃O₄₊
All Atoms:	65
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.2325
Area:	684.991
Solvation:	-37.3573
Coulombic:	-24.0631

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	450.55
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.3
LogP (Chemaxon):	1.45

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