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Chemical ID: 4480040

Cc1ccc2c(c1)c(=O)c3c(o2)C(=O)N(C3c4ccc(cc4)[N+](=O)[O-])CCCN5CCOCC5

Chemical ID:

4480040

Name [?]:

None

SMILES [?]:

Cc1ccc2c(c1)c(=O)c3c(o2)C(=O)N(C3c4ccc(cc4)[N+](=O)[O-])CCCN5CCOCC5

InChi [?]:

InChI=1/C25H25N3O6/c1-16-3-8-20-19(15-16)23(29)21-22(17-4-6-18(7-5-17)28(31)32)27(25(30)24(21)34-20)10-2-9-26-11-13-33-14-12-26/h3-8,15,22H,2,9-14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,27,3,18,22,19,21,4,28,26,30,34,31,33,7,2,17,20,6,5,10,16,8,11,13,29,15,23,9,14,24,25,32,12/E:(4,5)(6,7)(11,12)(13,14)(31,32)/CRV:28.5/rA:34cCCCCCCCCOCCOCONCCCCCCCN+OO-CCCNCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;d13;s13;s10s15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;s15;s26;s27;s28;s29;s30;s31;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅N₃O₆
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	6.7633
Area:	695.465
Solvation:	-10.6233
Coulombic:	-59.2193

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	463.483
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	2.44
LogP (Chemaxon):	2.77

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