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Chemical ID: 7136685

Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3cc(ccc3OC)OC)CCC[NH+](C)C)O)OC

Chemical ID:

7136685

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3cc(ccc3OC)OC)CCC[NH+](C)C)O)OC

InChi [?]:

InChI=1/C26H32N2O6/c1-16-14-17(32-4)8-10-19(16)24(29)22-23(20-15-18(33-5)9-11-21(20)34-6)28(26(31)25(22)30)13-7-12-27(2)3/h8-11,14-15,23,30H,7,12-13H2,1-6H3/p+1

InChi Info:

AuxInfo=1/1/N:1,30,31,34,25,23,27,5,19,6,20,28,26,3,17,2,4,18,7,16,21,10,15,8,11,12,29,14,9,32,13,33,24,22/E:(2,3)/rA:34cCCCCCCCCOCCCONCCCCCCCOCOCCCCN+CCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s21;s22;s18;s24;s14;s26;s27;s28;s29;s29;s11;s4;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₃N₂O₆₊
All Atoms:	67
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-24.2703
Area:	635.752
Solvation:	-40.1641
Coulombic:	-31.5007

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	469.55
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.59
LogP (Chemaxon):	-0.9

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value