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Chemical ID: 7183610

C[NH+](C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC=C)c3ccncc3

Chemical ID:

7183610

Name [?]:

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

SMILES [?]:

C[NH+](C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OCC=C)c3ccncc3

InChi [?]:

InChI=1/C24H27N3O4/c1-4-16-31-19-8-6-18(7-9-19)22(28)20-21(17-10-12-25-13-11-17)27(24(30)23(20)29)15-5-14-26(2)3/h4,6-13,21,29H,1,5,14-16H2,2-3H3/p+1

InChi Info:

AuxInfo=1/1/N:25,1,3,24,5,17,21,18,20,27,31,28,30,4,6,23,26,16,19,9,8,14,10,11,29,2,7,15,13,12,22/E:(2,3)(6,7)(8,9)(10,11)(12,13)/rA:31cCN+CCCCNCCCCOOCOCCCCCCOCCCCCCNCC/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;s23;d24;s8;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₈N₃O₄₊
All Atoms:	59
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	-21.0763
Area:	672.244
Solvation:	-37.8824
Coulombic:	-24.6593

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	422.497
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.69
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