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Chemical ID: 7204738

CCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OC)CC[NH+]4CCOCC4)O

Chemical ID:

7204738

Name [?]:

3-hydroxy-5-(4-methoxyphenyl)-4-(3-methyl-4-propoxy-benzoyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-5H-pyrrol-2-one

SMILES [?]:

CCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OC)CC[NH+]4CCOCC4)O

InChi [?]:

InChI=1/C28H34N2O6/c1-4-15-36-23-10-7-21(18-19(23)2)26(31)24-25(20-5-8-22(34-3)9-6-20)30(28(33)27(24)32)12-11-29-13-16-35-17-14-29/h5-10,18,25,32H,4,11-17H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,11,27,2,21,25,7,22,24,6,29,28,31,35,3,32,34,9,10,20,8,23,5,14,19,12,15,16,30,18,13,36,17,26,33,4/E:(5,6)(8,9)(13,14)(16,17)/rA:36cCCCOCCCCCCCCOCCCONCCCCCCCOCCCN+CCOCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s8;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s26;s18;s28;s29;s30;s31;s32;s33;s30s34;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₅N₂O₆₊
All Atoms:	71
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.5238
Area:	752.173
Solvation:	-40.3281
Coulombic:	-30.811

Bond Count [?]

All:	39
Single:	30
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	495.587
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.49
LogP (Chemaxon):	1.28

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