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Chemical ID: 6735009

Chemical ID:

6735009

Name [?]:

N-(4-methyl-8-phenyl-9-aza-6-azoniabicyclo[4.3.0]nona-2,4,7,10-tetraen-7-yl)acetamide

SMILES [?]:

Cc1ccc2[nH]c(c([n+]2c1)NC(=O)C)c3ccccc3

InChi [?]:

InChI=1/C16H15N3O/c1-11-8-9-14-18-15(13-6-4-3-5-7-13)16(17-12(2)20)19(14)10-11/h3-10H,1-2H3,(H,17,20)/p+1

InChi Info:

AuxInfo=1/5/N:1,14,18,17,19,16,20,3,4,10,2,12,15,5,7,8,11,6,9,13/E:(4,5)(6,7)/rA:20nCCCCCNCCN+CNCOCCCCCCC/rB:s1;s2;d3;s4;s5;s6;d7;d5s8;d2s9;s8;s11;d12;s12;s7;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₆N₃O+
All Atoms:	36
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	-13.5855
Area:	451.768
Solvation:	-24.8797
Coulombic:	-17.8682

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	266.318
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.16
LogP (Chemaxon):	-0.03

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value