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Chemical ID: 5021963

Chemical ID:

5021963

Name [?]:

(4-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]-dimethyl-ammonium

SMILES [?]:

C[N+](C)(Cc1ccc(cc1)OC)Cc2ccc(cc2)Cl

InChi [?]:

InChI=1/C17H21ClNO/c1-19(2,12-14-4-8-16(18)9-5-14)13-15-6-10-17(20-3)11-7-15/h4-11H,12-13H2,1-3H3/q+1

InChi Info:

AuxInfo=1/0/N:1,3,12,15,19,6,10,16,18,7,9,13,4,14,5,17,8,20,2,11/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:19+1/rA:20nCN+CCCCCCCCOCCCCCCCCCl/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;s2;s13;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₁ClNO+
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	-18.6804
Area:	482.458
Solvation:	-30.7418
Coulombic:	16.1124

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	290.807
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.75
LogP (Chemaxon):	-0.6

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