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Chemical ID: 7160423

CC[NH+](CC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3cccnc3

Chemical ID:

7160423

Name [?]:

3-[4-benzoyl-3-hydroxy-2-oxo-5-(3-pyridyl)-5H-pyrrol-1-yl]propyl-diethyl-ammonium

SMILES [?]:

CC[NH+](CC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3cccnc3

InChi [?]:

InChI=1/C23H27N3O3/c1-3-25(4-2)14-9-15-26-20(18-12-8-13-24-16-18)19(22(28)23(26)29)21(27)17-10-6-5-7-11-17/h5-8,10-13,16,20,28H,3-4,9,14-15H2,1-2H3/p+1

InChi Info:

AuxInfo=1/1/N:1,5,2,4,21,20,22,26,7,19,23,25,27,6,8,29,18,24,11,10,16,12,13,28,3,9,17,15,14/E:(1,2)(3,4)(6,7)(10,11)/rA:29cCCN+CCCCCNCCCCOOCOCCCCCCCCCCNC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s9s12;d13;s12;s11;d16;s16;s18;d19;s20;d21;d18s22;s10;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₈N₃O₃₊
All Atoms:	57
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	-18.2466
Area:	613.132
Solvation:	-33.5749
Coulombic:	-18.7782

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	394.487
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.0
LogP (Chemaxon):	-1.3

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

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

Chemical Mix	Source	External ID	Descriptor	Value