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Chemical ID: 5107377

CC(C)(C)C1CCC2(CC1)CC[N+](CC2)(C)CCC[N+]3(CCCCCC3)C

Chemical ID:

5107377

Name [?]:

9-methyl-9-[3-(1-methyl-1-azoniacyclohept-1-yl)propyl]-3-tert-butyl-9-azoniaspiro[5.5]undecane

SMILES [?]:

CC(C)(C)C1CCC2(CC1)CC[N+](CC2)(C)CCC[N+]3(CCCCCC3)C

InChi [?]:

InChI=1/C25H50N2/c1-24(2,3)23-11-13-25(14-12-23)15-21-27(5,22-16-25)20-10-19-26(4)17-8-6-7-9-18-26/h23H,6-22H2,1-5H3/q+2

InChi Info:

AuxInfo=1/0/N:1,3,4,27,16,23,24,22,25,18,6,10,7,9,11,15,21,26,19,17,12,14,5,2,8,20,13/E:(1,2,3)(6,7)(8,9)(11,12)(13,14)(15,16)(17,18)(21,22)/CRV:26+1,27+1/rA:27nCCCCCCCCCCCCN+CCCCCCN+CCCCCCC/rB:s1;s2;s2;s2;s5;s6;s7;s8;s5s9;s8;s11;s12;s13;s8s14;s13;s13;s17;s18;s19;s20;s21;s22;s23;s24;s20s25;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₅₀N₂₊₂
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	-69.5258
Area:	603.693
Solvation:	-84.6181
Coulombic:	77.5556

Bond Count [?]

All:	29
Single:	29
Double:	0
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	378.678
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.49
LogP (Chemaxon):	-4.18

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value