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Chemical ID: 5607713

COc1ccc(cc1)N(CCCN2C(=O)c3cccc4c3c(ccc4)C2=O)C(=O)c5ccccc5[N+](=O)[O-]

Chemical ID:

5607713

Name [?]:

None

SMILES [?]:

COc1ccc(cc1)N(CCCN2C(=O)c3cccc4c3c(ccc4)C2=O)C(=O)c5ccccc5[N+](=O)[O-]

InChi [?]:

InChI=1/C29H23N3O6/c1-38-21-15-13-20(14-16-21)30(27(33)22-9-2-3-12-25(22)32(36)37)17-6-18-31-28(34)23-10-4-7-19-8-5-11-24(26(19)23)29(31)35/h2-5,7-16H,6,17-18H2,1H3

InChi Info:

AuxInfo=1/0/N:1,32,33,18,24,11,19,25,31,17,23,34,5,7,4,8,10,12,20,6,3,30,16,22,35,21,28,14,26,9,13,36,29,15,27,37,38,2/E:(4,5)(7,8)(10,11)(13,14)(15,16)(23,24)(28,29)(34,35)(36,37)/CRV:32.5/rA:38nCOCCCCCCNCCCNCOCCCCCCCCCCCOCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;d22;s23;s20d24;s13s22;d26;s9;d28;s28;s30;d31;s32;d33;d30s34;s35;d36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₃N₃O₆
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	6.68671
Area:	697.814
Solvation:	-10.7586
Coulombic:	-62.6572

Bond Count [?]

All:	42
Single:	27
Double:	15
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	509.51
H-Bond Donors:	0
H-Bond Acceptors:	9
XLogP:	5.37
LogP (Chemaxon):	4.08

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