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Chemical ID: 6843911

CC[NH+](CC)CCCN1C(C(=C(C1=O)O)C(=O)c2cc(ccc2C)C)c3ccc(cc3)C

Chemical ID:

6843911

Name [?]:

3-[4-(2,5-dimethylbenzoyl)-3-hydroxy-2-oxo-5-(p-tolyl)-5H-pyrrol-1-yl]propyl-diethyl-ammonium

SMILES [?]:

CC[NH+](CC)CCCN1C(C(=C(C1=O)O)C(=O)c2cc(ccc2C)C)c3ccc(cc3)C

InChi [?]:

InChI=1/C27H34N2O3/c1-6-28(7-2)15-8-16-29-24(21-13-10-18(3)11-14-21)23(26(31)27(29)32)25(30)22-17-19(4)9-12-20(22)5/h9-14,17,24,31H,6-8,15-16H2,1-5H3/p+1

InChi Info:

AuxInfo=1/1/N:1,5,32,25,24,2,4,7,21,28,30,22,27,31,6,8,19,29,20,23,26,18,11,10,16,12,13,3,9,17,15,14/E:(1,2)(6,7)(10,11)(13,14)/rA:32cCCN+CCCCCNCCCCOOCOCCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s9s12;d13;s12;s11;d16;s16;s18;d19;s20;d21;d18s22;s23;s20;s10;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₅N₂O₃₊
All Atoms:	67
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-17.7329
Area:	635.777
Solvation:	-33.6273
Coulombic:	-14.8012

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	435.578
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.57
LogP (Chemaxon):	1.46

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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