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Chemical ID: 5262109

C1C2CC3CC1CC(C2)(C3)N[Ca](NC45CC6CC(C4)CC(C6)C5)(O[N+](=O)[O-])O[N+](=O)[O-]

Chemical ID:

5262109

Name [?]:

bis(1-adamantylamino)-dinitrooxy-calcium

SMILES [?]:

C1C2CC3CC1CC(C2)(C3)N[Ca](NC45CC6CC(C4)CC(C6)C5)(O[N+](=O)[O-])O[N+](=O)[O-]

InChi [?]:

InChI=1/2C10H16N.Ca.2NO3/c2*11-10-4-7-1-8(5-10)3-9(2-7)6-10;;2*2-1(3)4/h2*7-9,11H,1-6H2;;;/q2*-1;+4;2*-1

InChi Info:

AuxInfo=1/0/N:1,3,5,9,7,10,2,6,4,8,11;17,20,22,19,15,23,18,16,21,14,13;12;25,24,26,27;29,28,30,31/E:2*(1,2,3)(4,5,6)(7,8,9);;2*(2,3,4)/CRV:2*11-1;;2*1.5,2-1/rA:31nCCCCCCCCCCNCa4NCCCCCCCCCCON+OO-ON+OO-/rB:s1;s2;s3;s4;s1s5;s6;s7;s2s8;s4s8;s8;s11;s12;s13;s14;s15;s16;s17;s14s18;s18;s20;s16s21;s14s21;s12;s24;d25;s25;s12;s28;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₃₂CaN₄O₆
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	0.0
Area:	0.0
Solvation:	0.0
Coulombic:	0.0

Bond Count [?]

All:	36
Single:	34
Double:	2
Rotors:	8
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	464.569
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	7.48
LogP (Chemaxon):	4.26

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

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

Chemical Mix	Source	External ID	Descriptor	Value