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Chemical ID: 7136182

COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc4c3cccc4)CCC[NH+]5CCOCC5)O

Chemical ID:

7136182

Name [?]:

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

SMILES [?]:

COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc4c3cccc4)CCC[NH+]5CCOCC5)O

InChi [?]:

InChI=1/C29H30N2O5/c1-35-22-12-10-21(11-13-22)27(32)25-26(24-9-4-7-20-6-2-3-8-23(20)24)31(29(34)28(25)33)15-5-14-30-16-18-36-19-17-30/h2-4,6-13,26,33H,5,14-19H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,25,24,19,28,26,20,23,18,5,7,4,8,29,27,31,35,32,34,21,6,3,22,17,11,16,9,12,13,30,15,10,36,14,2,33/E:(10,11)(12,13)(16,17)(18,19)/rA:36cCOCCCCCCCOCCCONCCCCCCCCCCCCCCN+CCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;d11;s12;d13;s13;s11s15;s16;s17;d18;s19;d20;d17s21;s22;d23;s24;s21d25;s15;s27;s28;s29;s30;s31;s32;s33;s30s34;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₁N₂O₅₊
All Atoms:	67
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.9817
Area:	686.375
Solvation:	-38.1411
Coulombic:	-26.6129

Bond Count [?]

All:	40
Single:	29
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	487.567
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.19
LogP (Chemaxon):	1.0

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