ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7183004

Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)(C)C)CC[NH+](C)C)O)OCC=C

Chemical ID:

7183004

Name [?]:

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

SMILES [?]:

Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)(C)C)CC[NH+](C)C)O)OCC=C

InChi [?]:

InChI=1/C29H36N2O4/c1-8-17-35-22-13-14-23(19(2)18-22)26(32)24-25(20-9-11-21(12-10-20)29(3,4)5)31(16-15-30(6)7)28(34)27(24)33/h8-14,18,25,33H,1,15-17H2,2-7H3/p+1

InChi Info:

AuxInfo=1/1/N:35,1,23,24,25,29,30,34,17,21,18,20,5,6,27,26,33,3,2,16,19,4,7,10,15,8,11,12,22,28,14,9,31,13,32/E:(3,4,5)(6,7)(9,10)(11,12)/rA:35cCCCCCCCCOCCCONCCCCCCCCCCCCCN+CCOOCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s22;s22;s14;s26;s27;s28;s28;s11;s4;s32;s33;d34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₇N₂O₄₊
All Atoms:	72
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.0489
Area:	692.029
Solvation:	-37.3496
Coulombic:	-21.6022

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	477.615
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.84
LogP (Chemaxon):	2.4

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value