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Chemical ID: 7190647

CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OC)CC[NH+](C)C)O

Chemical ID:

7190647

Name [?]:

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

SMILES [?]:

CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OC)CC[NH+](C)C)O

InChi [?]:

InChI=1/C28H36N2O6/c1-7-8-15-36-21-11-10-20(16-18(21)2)26(31)24-25(19-9-12-22(34-5)23(17-19)35-6)30(14-13-29(3)4)28(33)27(24)32/h9-12,16-17,25,32H,7-8,13-15H2,1-6H3/p+1

InChi Info:

AuxInfo=1/1/N:1,12,34,35,30,28,2,3,22,8,7,23,32,31,4,10,26,11,21,9,6,24,25,15,20,13,16,17,33,19,14,36,18,29,27,5/E:(3,4)/rA:36cCCCCOCCCCCCCCOCCCONCCCCCCCOCOCCCN+CCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;d13;s13;d15;s16;d17;s17;s15s19;s20;s21;d22;s23;d24;d21s25;s25;s27;s24;s29;s19;s31;s32;s33;s33;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₇N₂O₆₊
All Atoms:	73
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	-23.1685
Area:	767.166
Solvation:	-42.3477
Coulombic:	-30.5

Bond Count [?]

All:	38
Single:	29
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	497.603
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.1
LogP (Chemaxon):	0.61

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