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Chemical ID: 7184707

C[NH+](C)CCCNC(=O)C(=Cc1ccc(o1)c2cccc(c2)[N+](=O)[O-])NC(=O)c3ccccc3

Chemical ID:

7184707

Name [?]:

3-[2-benzamido-3-[5-(3-nitrophenyl)-2-furyl]-prop-2-enoyl]aminopropyl-dimethyl-ammonium

SMILES [?]:

C[NH+](C)CCCNC(=O)C(=Cc1ccc(o1)c2cccc(c2)[N+](=O)[O-])NC(=O)c3ccccc3

InChi [?]:

InChI=1/C25H26N4O5/c1-28(2)15-7-14-26-25(31)22(27-24(30)18-8-4-3-5-9-18)17-21-12-13-23(34-21)19-10-6-11-20(16-19)29(32)33/h3-6,8-13,16-17H,7,14-15H2,1-2H3,(H,26,31)(H,27,30)/p+1

InChi Info:

AuxInfo=1/1/N:1,3,32,31,33,19,5,30,34,18,20,13,14,6,4,22,11,29,17,21,12,10,15,27,8,7,26,2,23,28,9,24,25,16/E:(1,2)(4,5)(8,9)(32,33)/CRV:29.5/rA:34nCN+CCCCNCOCCCCCCOCCCCCCN+OO-NCOCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s8;w10;s11;d12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;s21;d23;s23;s10;s26;d27;s27;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	-19.458
Area:	690.101
Solvation:	-36.7105
Coulombic:	-37.1935

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	12
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	463.506
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	3.63
LogP (Chemaxon):	2.43

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