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Chemical ID: 5671199

Chemical ID:

5671199

Name [?]:

1-cyclopentyl-1-phenyl-4-(3,4,5,6-tetrahydro-2H-pyridin-1-yl)but-3-yn-1-ol

SMILES [?]:

c1ccc(cc1)C(CC#C[NH+]2CCCCC2)(C3CCCC3)O

InChi [?]:

InChI=1/C20H27NO/c22-20(19-12-5-6-13-19,18-10-3-1-4-11-18)14-9-17-21-15-7-2-8-16-21/h1,3-4,10-11,19,22H,2,5-8,12-16H2/p+1

InChi Info:

AuxInfo=1/1/N:1,14,2,6,19,20,13,15,9,3,5,18,21,8,12,16,10,4,17,7,11,22/E:(3,4)(5,6)(7,8)(10,11)(12,13)(15,16)/rA:22cCCCCCCCCCCN+CCCCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;t9;s10;s11;s12;s13;s14;s11s15;s7;s17;s18;s19;s17s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₈NO+
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	-17.5523
Area:	499.047
Solvation:	-30.0285
Coulombic:	8.42246

Bond Count [?]

All:	24
Single:	20
Double:	3
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	298.442
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	4.98
LogP (Chemaxon):	4.24

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