N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine

C56H91NS2 — CID 165008105

IUPACN-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
SMILESC1CCC(C2CCC(N(C3CCC(C4CCCC5CCCCC54)CC3)C3CCC4CCC(C5CCCC6C7CCC8SC9CCCCC9C8C7SC56)CC4C3)CC2)CC1
InChIInChI=1S/C56H91NS2/c1-2-10-36(11-3-1)37-22-27-43(28-23-37)57(44-29-25-40(26-30-44)47-16-8-13-39-12-4-5-14-46(39)47)45-31-24-38-20-21-41(34-42(38)35-45)48-17-9-18-49-50-32-33-53-54(56(50)59-55(48)49)51-15-6-7-19-52(51)58-53/h36-56H,1-35H2
InChIKeyXBZBZGIFIQYLSE-UHFFFAOYSA-N
MW842.48 g/mol
LogP15.78
Rot. Bonds6

About N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine

N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine (PubChem CID 165008105) has the molecular formula C56H91NS2 and a molecular weight of 842.48 g/mol. Its IUPAC name is N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine.

Molecular Properties

Compound NameN-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
PubChem CID165008105
Molecular FormulaC56H91NS2
Molecular Weight842.48 g/mol
Exact Mass841.66
IUPAC NameN-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
SMILESC1CCC(C2CCC(N(C3CCC(C4CCCC5CCCCC54)CC3)C3CCC4CCC(C5CCCC6C7CCC8SC9CCCCC9C8C7SC56)CC4C3)CC2)CC1
InChIInChI=1S/C56H91NS2/c1-2-10-36(11-3-1)37-22-27-43(28-23-37)57(44-29-25-40(26-30-44)47-16-8-13-39-12-4-5-14-46(39)47)45-31-24-38-20-21-41(34-42(38)35-45)48-17-9-18-49-50-32-33-53-54(56(50)59-55(48)49)51-15-6-7-19-52(51)58-53/h36-56H,1-35H2
InChIKeyXBZBZGIFIQYLSE-UHFFFAOYSA-N
XLogP15.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.48
LogP ≤ 515.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine with MolForge

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Related Compounds

N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-2-amine
CID 165086723
N,N-bis[4-(4-cyclohexylcyclohexyl)cyclohexyl]-3-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine
CID 164976824
N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-fluoren-2-amine
CID 165100836
4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine;4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine;N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-yl)cyclohexyl]-4-cyclohexyl-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine;N-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-9-yl)cyclohexyl]-4-cyclohexyl-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexan-1-amine
CID 164961461
N,N-dicyclohexyl-4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine
CID 165030100
N,N-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-2-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine;N,N-bis(4-cyclohexylcyclohexyl)-2-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine;4-cyclohexyl-N-(4-cyclohexylcyclohexyl)-N-[4-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]cyclohexyl]cyclohexan-1-amine
CID 165039625
N-cyclohexyl-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-9,9'-spirobi[1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluorene]-2'-amine
CID 165000916
N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-amine
CID 165008103
N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-2-yl)-N-[4-(2-cyclohexylcyclohexyl)cyclohexyl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
CID 164988265
N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine;N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine;N,N-bis(4-cyclohexylcyclohexyl)-3-(20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine
CID 164986984
N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)-N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-amine
CID 164967103
N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-amine
CID 165085568

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine?
The IUPAC name of N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine (CID 165008105) is N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine.
What is the SMILES notation for N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine?
The canonical SMILES for N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine is C1CCC(C2CCC(N(C3CCC(C4CCCC5CCCCC54)CC3)C3CCC4CCC(C5CCCC6C7CCC8SC9CCCCC9C8C7SC56)CC4C3)CC2)CC1.
What is the InChIKey of N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine?
The InChIKey is XBZBZGIFIQYLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H91NS2/c1-2-10-36(11-3-1)37-22-27-43(28-23-37)57(44-29-25-40(26-30-44)47-16-8-13-39-12-4-5-14-46(39)47)45-31-24-38-20-21-41(34-42(38)35-45)48-17-9-18-49-50-32-33-53-54(56(50)59-55(48)49)51-15-6-7-19-52(51)58-53/h36-56H,1-35H2.
What are the key properties of N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine?
N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine has a molecular weight of 842.48 g/mol, XLogP of 15.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine is sourced from PubChem (CID 165008105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).