ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4401459

CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCCN(C)C)O

Chemical ID:

4401459

Name [?]:

4-(4-butoxy-3-methyl-benzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5-(4-nitrophenyl)-5H-pyrrol-2-one

SMILES [?]:

CCCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCCN(C)C)O

InChi [?]:

InChI=1/C27H33N3O6/c1-5-6-16-36-22-13-10-20(17-18(22)2)25(31)23-24(19-8-11-21(12-9-19)30(34)35)29(27(33)26(23)32)15-7-14-28(3)4/h8-13,17,24,32H,5-7,14-16H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,12,34,35,2,3,31,22,26,8,23,25,7,32,30,4,10,11,21,9,24,6,15,20,13,16,17,33,19,27,14,36,18,28,29,5/E:(3,4)(8,9)(11,12)(34,35)/CRV:30.5/rA:36cCCCCOCCCCCCCCOCCCONCCCCCCCN+OO-CCCNCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;d13;s13;d15;s16;d17;s17;s15s19;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;s19;s30;s31;s32;s33;s33;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₃N₃O₆
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	8.63507
Area:	790.009
Solvation:	-11.1151
Coulombic:	-67.0868

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	495.568
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	4.67
LogP (Chemaxon):	0.72

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