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Chemical ID: 4562600

Cc1cc(ccc1[N+](=O)[O-])OCc2cc(ccc2OC)C3c4c(c5cc(ccc5[nH]4)OCc6ccccc6)CCN3

Chemical ID:

4562600

Name [?]:

None

SMILES [?]:

Cc1cc(ccc1[N+](=O)[O-])OCc2cc(ccc2OC)C3c4c(c5cc(ccc5[nH]4)OCc6ccccc6)CCN3

InChi [?]:

InChI=1/C33H31N3O5/c1-21-16-25(10-12-30(21)36(37)38)41-20-24-17-23(8-13-31(24)39-2)32-33-27(14-15-34-32)28-18-26(9-11-29(28)35-33)40-19-22-6-4-3-5-7-22/h3-13,16-18,32,34-35H,14-15,19-20H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,36,35,37,34,38,16,27,5,28,6,17,39,40,3,14,25,32,12,2,33,15,13,4,26,23,24,29,7,18,21,22,41,30,8,9,10,19,31,11/E:(4,5)(6,7)(37,38)/CRV:36.5/rA:41cCCCCCCCN+OO-OCCCCCCCOCCCCCCCCCCNOCCCCCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s4;s11;s12;s13;d14;s15;d16;d13s17;s18;s19;s15;s21;d22;s23;s24;d25;s26;d27;d24s28;s22s29;s26;s31;s32;s33;d34;s35;d36;d33s37;s23;s39;s21s40;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₃H₃₁N₃O₅
All Atoms:	41
Heavy Atoms:	41
Chiral Atoms:	1

ZAP Information [?]

Total:	10.1508
Area:	827.184
Solvation:	-10.5288
Coulombic:	-56.9766

Bond Count [?]

All:	46
Single:	32
Double:	14
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	549.616
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	6.2
LogP (Chemaxon):	6.78

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