ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5832941

Chemical ID:

5832941

Name [?]:

9-isopentyl-8-phenyl-2,9-diaza-6-azoniabicyclo[4.3.0]nona-2,4,10-trien-8-ol

SMILES [?]:

CC(C)CCN1c2nccc[n+]2CC1(c3ccccc3)O

InChi [?]:

InChI=1/C17H22N3O/c1-14(2)9-12-20-16-18-10-6-11-19(16)13-17(20,21)15-7-4-3-5-8-15/h3-8,10-11,14,21H,9,12-13H2,1-2H3/q+1

InChi Info:

AuxInfo=1/0/N:1,3,18,17,19,10,16,20,4,9,11,5,13,2,15,7,14,8,12,6,21/E:(1,2)(4,5)(7,8)/CRV:19+1/rA:21cCCCCCNCNCCCN+CCCCCCCCO/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;s14;s15;d16;s17;d18;d15s19;s14;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₂N₃O+
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	-17.1879
Area:	465.02
Solvation:	-28.8134
Coulombic:	-15.0385

Bond Count [?]

All:	23
Single:	17
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	284.376
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.04
LogP (Chemaxon):	0.6

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