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Chemical ID: 5908719

CCC(C)N(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2ccco2)C(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

5908719

Name [?]:

N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-furylmethyl)carbamoyl]methyl]-3-nitro-N-sec-butyl-benzamide

SMILES [?]:

CCC(C)N(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2ccco2)C(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C28H33N3O7/c1-5-20(2)30(28(33)22-8-6-9-23(17-22)31(34)35)19-27(32)29(18-24-10-7-15-38-24)14-13-21-11-12-25(36-3)26(16-21)37-4/h6-12,15-17,20H,5,13-14,18-19H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,4,21,19,2,32,25,31,33,24,13,14,11,10,26,17,35,22,6,3,12,30,34,23,15,16,7,28,9,5,36,8,29,37,38,20,18,27/E:(34,35)/CRV:31.5/rA:38cCCCCNCCONCCCCCCCCOCOCCCCCCOCOCCCCCCN+OO-/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s9;s22;d23;s24;d25;s23s26;s5;d28;s28;s30;d31;s32;d33;d30s34;s34;d36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₃N₃O₇
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	6.28998
Area:	772.139
Solvation:	-13.0135
Coulombic:	-66.5999

Bond Count [?]

All:	40
Single:	29
Double:	11
Rotors:	15
Chiral:	0
Rigid Segments:	12

Chemical Properties

Molecular Weight:	523.578
H-Bond Donors:	0
H-Bond Acceptors:	9
XLogP:	3.73
LogP (Chemaxon):	3.79

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value