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Chemical ID: 7079555

CCN(CC)CCN1C(c2c(=O)c3cc(c(cc3oc2C1=O)C)C)c4cccc(c4)[N+](=O)[O-]

Chemical ID:

7079555

Name [?]:

None

SMILES [?]:

CCN(CC)CCN1C(c2c(=O)c3cc(c(cc3oc2C1=O)C)C)c4cccc(c4)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H27N3O5/c1-5-26(6-2)10-11-27-22(17-8-7-9-18(14-17)28(31)32)21-23(29)19-12-15(3)16(4)13-20(19)33-24(21)25(27)30/h7-9,12-14,22H,5-6,10-11H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,5,24,23,2,4,27,26,28,6,7,14,17,30,15,16,25,29,13,18,10,9,11,20,21,3,8,31,12,22,32,33,19/E:(1,2)(5,6)(31,32)/CRV:28.5/rA:33cCCNCCCCNCCCOCCCCCCOCCOCCCCCCCCN+OO-/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d10s19;s8s20;d21;s16;s15;s9;s25;d26;s27;d28;d25s29;s29;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₇N₃O₅
All Atoms:	60
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	8.21385
Area:	687.732
Solvation:	-8.97945
Coulombic:	-51.6321

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	449.499
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	3.76
LogP (Chemaxon):	4.21

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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