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Chemical ID: 7195823

Cc1cc(ccc1OCC=C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)C)CC[NH+](C)C)O

Chemical ID:

7195823

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1OCC=C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)C)CC[NH+](C)C)O

InChi [?]:

InChI=1/C28H34N2O4/c1-7-16-34-23-13-12-22(17-19(23)4)26(31)24-25(21-10-8-20(9-11-21)18(2)3)30(15-14-29(5)6)28(33)27(24)32/h7-13,17-18,25,32H,1,14-16H2,2-6H3/p+1

InChi Info:

AuxInfo=1/1/N:11,27,28,1,32,33,10,22,24,21,25,5,6,30,29,9,3,26,2,23,20,4,7,14,19,12,15,16,31,18,13,34,17,8/E:(2,3)(5,6)(8,9)(10,11)/rA:34cCCCCCCCOCCCCOCCCONCCCCCCCCCCCCN+CCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s4;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s26;s26;s18;s29;s30;s31;s31;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₅N₂O₄₊
All Atoms:	69
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.0313
Area:	746.213
Solvation:	-38.6866
Coulombic:	-20.2248

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	463.589
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.21
LogP (Chemaxon):	1.96

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