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Chemical ID: 3860967

CN(C)CCCN(c1nc(cs1)c2cc(ccc2OC)OC)C(=O)COc3ccc(cc3)[N+](=O)[O-]

Chemical ID:

3860967

Name [?]:

N-[4-(2,5-dimethoxyphenyl)thiazol-2-yl]-N-(3-dimethylaminopropyl)-2-(4-nitrophenoxy)-acetamide

SMILES [?]:

CN(C)CCCN(c1nc(cs1)c2cc(ccc2OC)OC)C(=O)COc3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H28N4O6S/c1-26(2)12-5-13-27(23(29)15-34-18-8-6-17(7-9-18)28(30)31)24-25-21(16-35-24)20-14-19(32-3)10-11-22(20)33-4/h6-11,14,16H,5,12-13,15H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,3,22,20,5,29,31,28,32,16,17,4,6,14,25,11,30,27,15,13,10,18,23,8,9,2,7,33,24,34,35,21,19,26,12/E:(1,2)(6,7)(8,9)(30,31)/CRV:28.5/rA:35nCNCCCCNCNCCSCCCCCCOCOCCOCOCCCCCCN+OO-/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;s8s11;s10;s13;d14;s15;d16;d13s17;s18;s19;s15;s21;s7;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₈N₄O₆S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	3.91186
Area:	753.669
Solvation:	-14.9299
Coulombic:	-56.3141

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	13
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	500.568
H-Bond Donors:	0
H-Bond Acceptors:	9
XLogP:	3.46
LogP (Chemaxon):	3.47

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

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Chemical Mix	Source	External ID	Descriptor	Value