N-(3-cyclohexylcyclohexyl)-N-(4-cyclohexylcyclohexyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine

C42H69NOS — CID 164965456

IUPACN-(3-cyclohexylcyclohexyl)-N-(4-cyclohexylcyclohexyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
SMILESC1CCC(C2CCC(N(C3CCCC(C4CCCCC4)C3)C3CCCC4C5CCC6OC7CCCCC7C6C5SC43)CC2)CC1
InChIInChI=1S/C42H69NOS/c1-3-11-28(12-4-1)30-21-23-32(24-22-30)43(33-16-9-15-31(27-33)29-13-5-2-6-14-29)37-19-10-18-34-35-25-26-39-40(42(35)45-41(34)37)36-17-7-8-20-38(36)44-39/h28-42H,1-27H2
InChIKeyYSWMZZRGQTWNQA-UHFFFAOYSA-N
MW636.09 g/mol
LogP11.20
Rot. Bonds5

About N-(3-cyclohexylcyclohexyl)-N-(4-cyclohexylcyclohexyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine

N-(3-cyclohexylcyclohexyl)-N-(4-cyclohexylcyclohexyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine (PubChem CID 164965456) has the molecular formula C42H69NOS and a molecular weight of 636.09 g/mol. Its IUPAC name is N-(3-cyclohexylcyclohexyl)-N-(4-cyclohexylcyclohexyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine.

Molecular Properties

Compound NameN-(3-cyclohexylcyclohexyl)-N-(4-cyclohexylcyclohexyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
PubChem CID164965456
Molecular FormulaC42H69NOS
Molecular Weight636.09 g/mol
Exact Mass635.51
IUPAC NameN-(3-cyclohexylcyclohexyl)-N-(4-cyclohexylcyclohexyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
SMILESC1CCC(C2CCC(N(C3CCCC(C4CCCCC4)C3)C3CCCC4C5CCC6OC7CCCCC7C6C5SC43)CC2)CC1
InChIInChI=1S/C42H69NOS/c1-3-11-28(12-4-1)30-21-23-32(24-22-30)43(33-16-9-15-31(27-33)29-13-5-2-6-14-29)37-19-10-18-34-35-25-26-39-40(42(35)45-41(34)37)36-17-7-8-20-38(36)44-39/h28-42H,1-27H2
InChIKeyYSWMZZRGQTWNQA-UHFFFAOYSA-N
XLogP11.20
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.09
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(3-cyclohexylcyclohexyl)-N-(4-cyclohexylcyclohexyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine with MolForge

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Related Compounds

N,N-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
CID 165006459
N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-N-cyclohexyl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine;N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-N-cyclohexyl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine;N-(1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-3-yl)-N-cyclohexyl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine;N,N-dicyclohexyl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
CID 165055213
N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-yl)-N-[4-(3-cyclohexylcyclohexyl)cyclohexyl]-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
CID 165026793
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
N-[4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)cyclohexyl]-N-[4-(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 165007976
N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-N-[4-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-17-thiatetracyclo[8.7.0.03,8.011,16]heptadecan-15-amine
CID 165057115
N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl)-N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)-15-cyclohexyl-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine;N,N-bis[4-(4-cyclohexylcyclohexyl)cyclohexyl]-9-oxa-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosan-22-amine;N-(4-cyclohexylcyclohexyl)-N-[4-(3-cyclohexylcyclohexyl)cyclohexyl]-14-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosan-5-amine
CID 165067752
N,9,9-tricyclohexyl-N-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-2-amine
CID 165050218
N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-N-(4-cyclohexylcyclohexyl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
CID 165010268
N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-1-yl)-N-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-amine
CID 165080182
N-cyclohexyl-4-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-N-[4-(2,4,6-trifluorocyclohexyl)cyclohexyl]cyclohexan-1-amine
CID 165021806
N-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-N-(4-cyclohexylcyclohexyl)-7-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthren-2-amine
CID 165020562

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclohexylcyclohexyl)-N-(4-cyclohexylcyclohexyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine?
The IUPAC name of N-(3-cyclohexylcyclohexyl)-N-(4-cyclohexylcyclohexyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine (CID 164965456) is N-(3-cyclohexylcyclohexyl)-N-(4-cyclohexylcyclohexyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine.
What is the SMILES notation for N-(3-cyclohexylcyclohexyl)-N-(4-cyclohexylcyclohexyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine?
The canonical SMILES for N-(3-cyclohexylcyclohexyl)-N-(4-cyclohexylcyclohexyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine is C1CCC(C2CCC(N(C3CCCC(C4CCCCC4)C3)C3CCCC4C5CCC6OC7CCCCC7C6C5SC43)CC2)CC1.
What is the InChIKey of N-(3-cyclohexylcyclohexyl)-N-(4-cyclohexylcyclohexyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine?
The InChIKey is YSWMZZRGQTWNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H69NOS/c1-3-11-28(12-4-1)30-21-23-32(24-22-30)43(33-16-9-15-31(27-33)29-13-5-2-6-14-29)37-19-10-18-34-35-25-26-39-40(42(35)45-41(34)37)36-17-7-8-20-38(36)44-39/h28-42H,1-27H2.
What are the key properties of N-(3-cyclohexylcyclohexyl)-N-(4-cyclohexylcyclohexyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine?
N-(3-cyclohexylcyclohexyl)-N-(4-cyclohexylcyclohexyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine has a molecular weight of 636.09 g/mol, XLogP of 11.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclohexylcyclohexyl)-N-(4-cyclohexylcyclohexyl)-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine is sourced from PubChem (CID 164965456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).