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Chemical ID: 5713345

Cc1ccc(cc1)N(CC(C[NH+](Cc2ccccc2)Cc3ccccc3)O)S(=O)(=O)c4ccccc4

Chemical ID:

5713345

Name [?]:

dibenzyl-[2-hydroxy-3-(phenylsulfonyl-(p-tolyl)amino)-propyl]-ammonium

SMILES [?]:

Cc1ccc(cc1)N(CC(C[NH+](Cc2ccccc2)Cc3ccccc3)O)S(=O)(=O)c4ccccc4

InChi [?]:

InChI=1/C30H32N2O3S/c1-25-17-19-28(20-18-25)32(36(34,35)30-15-9-4-10-16-30)24-29(33)23-31(21-26-11-5-2-6-12-26)22-27-13-7-3-8-14-27/h2-20,29,33H,21-24H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,17,24,34,16,18,23,25,33,35,15,19,22,26,32,36,3,7,4,6,13,20,11,9,2,14,21,5,10,31,12,8,27,29,30,28/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(26,27)(34,35)/CRV:36.6/rA:36cCCCCCCCNCCCN+CCCCCCCCCCCCCCOSOOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;s21;d22;s23;d24;d21s25;s10;s8;d28;d28;s28;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₃N₂O₃S+
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	2

ZAP Information [?]

Total:	-13.6585
Area:	721.799
Solvation:	-31.7035
Coulombic:	0.818743

Bond Count [?]

All:	39
Single:	25
Double:	14
Rotors:	11
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	501.661
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	6.32
LogP (Chemaxon):	6.48

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