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Chemical ID: 7198390

C[NH+](C)CCCN1C(C(=C(c2ccc(cc2)OCC=C)O)C(=O)C1=O)c3cccnc3

Chemical ID:

7198390

Name [?]:

3-[4-[(4-allyloxyphenyl)-hydroxy-methylene]-2,3-dioxo-5-(3-pyridyl)pyrrolidin-1-yl]propyl-dimethyl-ammonium

SMILES [?]:

C[NH+](C)CCCN1C(C(=C(c2ccc(cc2)OCC=C)O)C(=O)C1=O)c3cccnc3

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:20,1,3,19,28,5,27,12,16,13,15,29,4,6,18,31,11,26,14,9,8,10,22,24,30,2,7,21,23,25,17/E:(2,3)(8,9)(10,11)/rA:31cCN+CCCCNCCCCCCCCCOCCCOCOCOCCCCNC/rB:s1;s2;s2;s4;s5;s6;s7;s8;w9;s10;s11;d12;s13;d14;d11s15;s14;s17;s18;d19;s10;s9;d22;s7s22;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:	-21.6291
Area:	642.621
Solvation:	-37.6946
Coulombic:	-25.2456

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	422.497
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.04
LogP (Chemaxon):	-2.03

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