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Chemical ID: 7458847

Chemical ID:

7458847

Name [?]:

2-[(4-dimethylammoniophenyl)aminomethyl]phenolate

SMILES [?]:

C[NH+](C)c1ccc(cc1)NCc2ccccc2[O-]

InChi [?]:

InChI=1/C15H18N2O/c1-17(2)14-9-7-13(8-10-14)16-11-12-5-3-4-6-15(12)18/h3-10,16,18H,11H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,3,14,15,13,16,6,8,5,9,11,12,7,4,17,10,2,18/E:(1,2)(7,8)(9,10)/rA:18nCN+CCCCCCCNCCCCCCCO-/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;d13;s14;d15;d12s16;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₈N₂O
All Atoms:	36
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	-44.7741
Area:	447.896
Solvation:	-55.9715
Coulombic:	16.5902

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	242.316
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.18
LogP (Chemaxon):	3.38

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value