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Chemical ID: 5003610

C[N+](C)(C)CCc1ccc(c2c1c3c(cc2)ccc(c3OC)OC)OC

Chemical ID:

5003610

Name [?]:

trimethyl-[2-(1,5,6-trimethoxy-4-phenanthryl)ethyl]ammonium

SMILES [?]:

C[N+](C)(C)CCc1ccc(c2c1c3c(cc2)ccc(c3OC)OC)OC

InChi [?]:

InChI=1/C22H28NO3/c1-23(2,3)14-13-16-8-11-18(24-4)17-10-7-15-9-12-19(25-5)22(26-6)21(15)20(16)17/h7-12H,13-14H2,1-6H3/q+1

InChi Info:

AuxInfo=1/0/N:1,3,4,26,24,22,15,8,17,16,9,18,6,5,14,7,11,10,19,12,13,20,2,25,23,21/E:(1,2,3)/CRV:23+1/rA:26nCN+CCCCCCCCCCCCCCCCCCOCOCOC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s14;s11d15;d14;s17;d18;d13s19;s20;s21;s19;s23;s10;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₈NO₃₊
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	-16.5228
Area:	537.044
Solvation:	-29.9489
Coulombic:	-2.41122

Bond Count [?]

All:	28
Single:	21
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	354.463
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.67
LogP (Chemaxon):	-1.14

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