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Chemical ID: 7156759

CC(C)Oc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCC[NH+](C)C)O

Chemical ID:

7156759

Name [?]:

3-[4-hydroxy-3-(4-isopropoxybenzoyl)-2-(4-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethyl-ammonium

SMILES [?]:

CC(C)Oc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)[N+](=O)[O-])CCC[NH+](C)C)O

InChi [?]:

InChI=1/C25H29N3O6/c1-16(2)34-20-12-8-18(9-13-20)23(29)21-22(17-6-10-19(11-7-17)28(32)33)27(25(31)24(21)30)15-5-14-26(3)4/h6-13,16,22,30H,5,14-15H2,1-4H3/p+1

InChi Info:

AuxInfo=1/1/N:1,3,32,33,29,20,24,7,9,21,23,6,10,30,28,2,19,8,22,5,13,18,11,14,15,31,17,25,12,34,16,26,27,4/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(32,33)/CRV:28.5/rA:34cCCCOCCCCCCCOCCCONCCCCCCCN+OO-CCCN+CCO/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;s17;s28;s29;s30;s31;s31;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₀N₃O₆₊
All Atoms:	64
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-27.2627
Area:	718.798
Solvation:	-45.2326
Coulombic:	-28.4148

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	468.522
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	3.98
LogP (Chemaxon):	-0.21

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value