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Chemical ID: 6816364

Cc1c(c(c(c(c1C)C)S(=O)(=O)NCCC[NH+](C)C)C)C

Chemical ID:

6816364

Name [?]:

dimethyl-[3-(2,3,4,5,6-pentamethylphenyl)sulfonylaminopropyl]ammonium

SMILES [?]:

Cc1c(c(c(c(c1C)C)S(=O)(=O)NCCC[NH+](C)C)C)C

InChi [?]:

InChI=1/C16H28N2O2S/c1-11-12(2)14(4)16(15(5)13(11)3)21(19,20)17-9-8-10-18(6)7/h17H,8-10H2,1-7H3/p+1

InChi Info:

AuxInfo=1/1/N:1,8,21,9,20,18,19,15,14,16,2,7,3,6,4,5,13,17,11,12,10/E:(2,3)(4,5)(6,7)(12,13)(14,15)(19,20)/CRV:21.6/rA:21nCCCCCCCCCSOONCCCN+CCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s5;d10;d10;s10;s13;s14;s15;s16;s17;s17;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₉N₂O₂S+
All Atoms:	50
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	-21.6708
Area:	511.308
Solvation:	-34.4535
Coulombic:	18.9697

Bond Count [?]

All:	21
Single:	16
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	313.48
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.85
LogP (Chemaxon):	2.99

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