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Chemical ID: 6578594

CC1CCCN(C1)c2ccc(cc2[N+](=O)[O-])C(=O)OCC(=O)Nc3ccc(cc3)N4CCOCC4

Chemical ID:

6578594

Name [?]:

(4-morpholinophenyl)carbamoylmethyl 4-(3-methyl-1-piperidyl)-3-nitro-benzoate

SMILES [?]:

CC1CCCN(C1)c2ccc(cc2[N+](=O)[O-])C(=O)OCC(=O)Nc3ccc(cc3)N4CCOCC4

InChi [?]:

InChI=1/C25H30N4O6/c1-18-3-2-10-28(16-18)22-9-4-19(15-23(22)29(32)33)25(31)35-17-24(30)26-20-5-7-21(8-6-20)27-11-13-34-14-12-27/h4-9,15,18H,2-3,10-14,16-17H2,1H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,4,3,10,25,29,26,28,9,5,31,35,32,34,12,7,20,2,11,24,27,8,13,21,17,23,30,6,14,22,18,15,16,33,19/E:(5,6)(7,8)(11,12)(13,14)(32,33)/CRV:29.5/rA:35cCCCCCNCCCCCCCN+OO-COOCCONCCCCCCNCCOCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;d9;s10;d11;d8s12;s13;d14;s14;s11;d17;s17;s19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₀N₄O₆
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	2

ZAP Information [?]

Total:	5.9484
Area:	729.244
Solvation:	-12.2827
Coulombic:	-70.1748

Bond Count [?]

All:	38
Single:	29
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	482.529
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	3.64
LogP (Chemaxon):	3.94

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