ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7201794

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

Chemical ID:

7201794

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C26H28N4O5/c1-18-9-11-19(12-10-18)25(31)28-22(26(32)27-15-6-16-29(2)3)17-20-13-14-24(35-20)21-7-4-5-8-23(21)30(33)34/h4-5,7-14,17H,6,15-16H2,1-3H3,(H,27,32)(H,28,31)/p+1

InChi Info:

AuxInfo=1/1/N:1,34,35,20,21,31,19,22,3,7,4,6,14,15,30,32,12,2,5,13,18,11,23,16,8,27,29,10,33,24,9,28,25,26,17/E:(2,3)(9,10)(11,12)(33,34)/CRV:30.5/rA:35nCCCCCCCCONCCCCCCOCCCCCCN+OO-CONCCCN+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;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₉N₄O₅₊
All Atoms:	64
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	-24.7286
Area:	713.277
Solvation:	-42.5606
Coulombic:	-27.7415

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	12
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	477.532
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	4.07
LogP (Chemaxon):	2.9

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value