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Chemical ID: 4162058

CCC(=Cc1[n+](c2c3ccccc3ccc2s1)CCCS(=O)(=O)[O-])C=C4N(c5cc(ccc5S4)OC)CC

Chemical ID:

4162058

Name [?]:

None

SMILES [?]:

CCC(=Cc1[n+](c2c3ccccc3ccc2s1)CCCS(=O)(=O)[O-])C=C4N(c5cc(ccc5S4)OC)CC

InChi [?]:

InChI=1/C29H30N2O4S3/c1-4-20(17-27-30(5-2)24-19-22(35-3)12-14-25(24)36-27)18-28-31(15-8-16-38(32,33)34)29-23-10-7-6-9-21(23)11-13-26(29)37-28/h6-7,9-14,17-19H,4-5,8,15-16H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,38,36,2,37,11,10,19,12,9,14,31,15,32,18,20,25,4,29,3,13,30,8,28,33,16,26,5,7,27,6,22,23,24,35,34,17,21/E:(32,33,34)/CRV:31+1,34-1,38.6/rA:38nCCCCCN+CCCCCCCCCCSCCCSOOO-CCNCCCCCCSOCCC/rB:s1;s2;w3;s4;d5;s6;s7;s8;d9;s10;d11;d8s12;s13;d14;d7s15;s5s16;s6;s18;s19;s20;d21;d21;s21;s3;w25;s26;s27;s28;d29;s30;d31;d28s32;s26s33;s30;s35;s27;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₀N₂O₄S₃
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	-21.5785
Area:	758.337
Solvation:	-40.5369
Coulombic:	-6.65454

Bond Count [?]

All:	42
Single:	29
Double:	13
Rotors:	9
Chiral:	2
Rigid Segments:	8

Chemical Properties

Molecular Weight:	566.758
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	7.07
LogP (Chemaxon):	2.81

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