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Chemical ID: 4950665

Chemical ID:

4950665

Name [?]:

6-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-1,2,3,4-tetrahydroquinoline

SMILES [?]:

c1cc2c(cc1S(=O)(=O)N3CCCC4C3CCCC4)CCCN2

InChi [?]:

InChI=1/C18H26N2O2S/c21-23(22,16-9-10-17-15(13-16)6-3-11-19-17)20-12-4-7-14-5-1-2-8-18(14)20/h9-10,13-14,18-19H,1-8,11-12H2

InChi Info:

AuxInfo=1/0/N:18,17,21,12,19,20,13,16,1,2,22,11,5,14,4,6,3,15,23,10,8,9,7/E:(21,22)/CRV:23.6/rA:23cCCCCCCSOONCCCCCCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s6;d7;d7;s7;s10;s11;s12;s13;s10s14;s15;s16;s17;s14s18;s4;s20;s21;s3s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₆N₂O₂S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	3

ZAP Information [?]

Total:	10.3414
Area:	490.699
Solvation:	-1.92608
Coulombic:	-20.0039

Bond Count [?]

All:	26
Single:	21
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	334.477
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.17
LogP (Chemaxon):	3.02

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

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Chemical Mix	Source	External ID	Descriptor	Value