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Chemical ID: 5612665

CC(C)(C)OC(=O)N1CCOCCOCCN(CCOCCOCC1)Cc2ccc(cc2)[N+](=O)[O-]

Chemical ID:

5612665

Name [?]:

tert-butyl 16-[(4-nitrophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane-7-carboxylate

SMILES [?]:

CC(C)(C)OC(=O)N1CCOCCOCCN(CCOCCOCC1)Cc2ccc(cc2)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H39N3O8/c1-24(2,3)35-23(28)26-10-14-33-18-16-31-12-8-25(9-13-32-17-19-34-15-11-26)20-21-4-6-22(7-5-21)27(29)30/h4-7H,8-20H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,4,28,32,29,31,16,18,9,25,15,19,10,24,13,21,12,22,26,27,30,6,2,17,8,33,7,34,35,14,20,11,23,5/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(29,30)(31,32)(33,34)/CRV:27.5/rA:35nCCCCOCONCCOCCOCCNCCOCCOCCCCCCCCCN+OO-/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s8s24;s17;s26;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₉N₃O₈
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	6.55115
Area:	710.019
Solvation:	-11.1993
Coulombic:	-81.609

Bond Count [?]

All:	36
Single:	31
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	497.582
H-Bond Donors:	0
H-Bond Acceptors:	11
XLogP:	1.69
LogP (Chemaxon):	1.79

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