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Chemical ID: 6588382

CN(C)c1ccc(cc1)NC(=O)COC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCCC3

Chemical ID:

6588382

Name [?]:

(4-dimethylaminophenyl)carbamoylmethyl 3-nitro-4-(1-piperidyl)benzoate

SMILES [?]:

CN(C)c1ccc(cc1)NC(=O)COC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCCC3

InChi [?]:

InChI=1/C22H26N4O5/c1-24(2)18-9-7-17(8-10-18)23-21(27)15-31-22(28)16-6-11-19(20(14-16)26(29)30)25-12-4-3-5-13-25/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,3,29,28,30,18,6,8,5,9,19,27,31,22,13,17,7,4,20,21,11,15,10,2,26,23,12,16,24,25,14/E:(1,2)(4,5)(7,8)(9,10)(12,13)(29,30)/CRV:26.5/rA:31nCNCCCCCCCNCOCOCOCCCCCCN+OO-NCCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;d23;s23;s20;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₆N₄O₅
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	5.84786
Area:	671.456
Solvation:	-10.9386
Coulombic:	-61.8778

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	426.466
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	3.75
LogP (Chemaxon):	3.88

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

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Chemical Mix	Source	External ID	Descriptor	Value