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Chemical ID: 7161158

c1ccc(cc1)C[NH+]2CCC(CC2)[NH+]3CCC(CC3)[NH+]4CCCCCC4

Chemical ID:

7161158

Name [?]:

1-[1-(1-benzyl-3,4,5,6-tetrahydro-2H-pyridin-4-yl)-3,4,5,6-tetrahydro-2H-pyridin-4-yl]-1-azoniacycloheptane

SMILES [?]:

c1ccc(cc1)C[NH+]2CCC(CC2)[NH+]3CCC(CC3)[NH+]4CCCCCC4

InChi [?]:

InChI=1/C23H37N3/c1-2-7-15-25(14-6-1)23-12-18-26(19-13-23)22-10-16-24(17-11-22)20-21-8-4-3-5-9-21/h3-5,8-9,22-23H,1-2,6-7,10-20H2/p+3

InChi Info:

AuxInfo=1/1/N:23,24,1,2,6,22,25,3,5,10,12,16,18,21,26,9,13,15,19,7,4,11,17,8,20,14/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:26nCCCCCCCN+CCCCCN+CCCCCN+CCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;s14;s15;s16;s17;s14s18;s17;s20;s21;s22;s23;s24;s20s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₄₀N₃₊₃
All Atoms:	66
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	-161.513
Area:	580.102
Solvation:	-176.015
Coulombic:	181.87

Bond Count [?]

All:	29
Single:	26
Double:	3
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	358.584
H-Bond Donors:	3
H-Bond Acceptors:	3
XLogP:	3.79
LogP (Chemaxon):	3.0

Name Annotations

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

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