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Chemical ID: 5465492

CN(C1CCCCC1)C(=O)COC(=O)c2c3ccccc3nc4c2CCCC4=Cc5cccc(c5)[N+](=O)[O-]

Chemical ID:

5465492

Name [?]:

(cyclohexyl-methyl-carbamoyl)methyl 4-[(3-nitrophenyl)methylene]-2,3-dihydro-1H-acridine-9-carboxylate

SMILES [?]:

CN(C1CCCCC1)C(=O)COC(=O)c2c3ccccc3nc4c2CCCC4=Cc5cccc(c5)[N+](=O)[O-]

InChi [?]:

InChI=1/C30H31N3O5/c1-32(22-11-3-2-4-12-22)27(34)19-38-30(35)28-24-14-5-6-16-26(24)31-29-21(10-8-15-25(28)29)17-20-9-7-13-23(18-20)33(36)37/h5-7,9,13-14,16-18,22H,2-4,8,10-12,15,19H2,1H3

InChi Info:

AuxInfo=1/0/N:1,6,5,7,18,19,32,26,31,27,4,8,33,17,25,20,29,35,11,30,28,3,34,16,24,21,9,15,23,13,22,2,36,10,14,37,38,12/E:(3,4)(11,12)(36,37)/CRV:33.5/rA:38nCNCCCCCCCOCOCOCCCCCCCNCCCCCCCCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;d9;s9;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s21;d22;d15s23;s24;s25;s26;s23s27;w28;s29;s30;d31;s32;d33;d30s34;s34;d36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₁N₃O₅
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	9.94284
Area:	746.771
Solvation:	-8.72644
Coulombic:	-55.9292

Bond Count [?]

All:	42
Single:	30
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	513.584
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	5.66
LogP (Chemaxon):	5.52

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value