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Chemical ID: 7201677

Cc1ccc(cc1)C(=O)NC(=Cc2ccc(o2)c3ccccc3[N+](=O)[O-])C(=O)NCC[NH+](C)C

Chemical ID:

7201677

Name [?]:

dimethyl-[2-[2-(4-methylbenzoyl)amino-3-[5-(2-nitrophenyl)-2-furyl]-prop-2-enoyl]aminoethyl]ammonium

SMILES [?]:

Cc1ccc(cc1)C(=O)NC(=Cc2ccc(o2)c3ccccc3[N+](=O)[O-])C(=O)NCC[NH+](C)C

InChi [?]:

InChI=1/C25H26N4O5/c1-17-8-10-18(11-9-17)24(30)27-21(25(31)26-14-15-28(2)3)16-19-12-13-23(34-19)20-6-4-5-7-22(20)29(32)33/h4-13,16H,14-15H2,1-3H3,(H,26,31)(H,27,30)/p+1

InChi Info:

AuxInfo=1/1/N:1,33,34,20,21,19,22,3,7,4,6,14,15,30,31,12,2,5,13,18,11,23,16,8,27,29,10,32,24,9,28,25,26,17/E:(2,3)(8,9)(10,11)(32,33)/CRV:29.5/rA:34nCCCCCCCCONCCCCCCOCCCCCCN+OO-CONCCN+CC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;w11;s12;d13;s14;d15;s13s16;s16;s18;d19;s20;d21;d18s22;s23;d24;s24;s11;d27;s27;s29;s30;s31;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₇N₄O₅₊
All Atoms:	61
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	-21.7263
Area:	668.88
Solvation:	-38.4483
Coulombic:	-31.8304

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	463.506
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	3.71
LogP (Chemaxon):	2.85

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