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Chemical ID: 5705258

COc1ccc(cc1COc2ccc(cc2)N(=O)=O)C3c4c(c5cc(ccc5[nH]4)OCc6ccccc6)CC[NH2+]3

Chemical ID:

5705258

Name [?]:

None

SMILES [?]:

COc1ccc(cc1COc2ccc(cc2)N(=O)=O)C3c4c(c5cc(ccc5[nH]4)OCc6ccccc6)CC[NH2+]3

InChi [?]:

InChI=1/C32H29N3O5/c1-38-30-14-7-22(17-23(30)20-40-25-10-8-24(9-11-25)35(36)37)31-32-27(15-16-33-31)28-18-26(12-13-29(28)34-32)39-19-21-5-3-2-4-6-21/h2-14,17-18,31,33-34H,15-16,19-20H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,35,34,36,33,37,5,13,15,12,16,26,27,4,38,39,7,24,31,9,32,6,8,14,11,25,22,23,28,3,20,21,40,29,17,18,19,2,30,10/E:(3,4)(5,6)(8,9)(10,11)(36,37)/CRV:35.5/rA:40cCOCCCCCCCOCCCCCCNOOCCCCCCCCCNOCCCCCCCCCN+/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;d17;d17;s6;s20;d21;s22;s23;d24;s25;d26;d23s27;s21s28;s25;s30;s31;s32;d33;s34;d35;d32s36;s22;s38;s20s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₂H₃₀N₃O₅₊
All Atoms:	40
Heavy Atoms:	40
Chiral Atoms:	1

ZAP Information [?]

Total:	-25.2128
Area:	809.695
Solvation:	-45.4552
Coulombic:	-8.27272

Bond Count [?]

All:	45
Single:	30
Double:	15
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	536.598
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	6.09
LogP (Chemaxon):	6.32

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