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Chemical ID: 7193596

CCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OC)CC[NH+](C)C)O

Chemical ID:

7193596

Name [?]:

2-[2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(2-methyl-4-propoxy-benzoyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethyl-ammonium

SMILES [?]:

CCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OC)CC[NH+](C)C)O

InChi [?]:

InChI=1/C27H34N2O6/c1-7-14-35-19-9-10-20(17(2)15-19)25(30)23-24(18-8-11-21(33-5)22(16-18)34-6)29(13-12-28(3)4)27(32)26(23)31/h8-11,15-16,24,31H,7,12-14H2,1-6H3/p+1

InChi Info:

AuxInfo=1/1/N:1,11,33,34,29,27,2,21,6,7,22,31,30,3,10,25,9,20,5,8,23,24,14,19,12,15,16,32,18,13,35,17,28,26,4/E:(3,4)/rA:35cCCCOCCCCCCCCOCCCONCCCCCCCOCOCCCN+CCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s8;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;s18;s30;s31;s32;s32;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₅N₂O₆₊
All Atoms:	70
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	-23.175
Area:	715.885
Solvation:	-41.0721
Coulombic:	-31.786

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	483.577
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.75
LogP (Chemaxon):	0.22

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