N,N-dicyclohexyl-4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine

C36H59NS2 — CID 165030100

IUPACN,N-dicyclohexyl-4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine
SMILESC1CCC(N(C2CCCCC2)C2CCC(C3CCCC4C5CCC6SC7CCCCC7C6C5SC34)CC2)CC1
InChIInChI=1S/C36H59NS2/c1-3-10-25(11-4-1)37(26-12-5-2-6-13-26)27-20-18-24(19-21-27)28-15-9-16-29-30-22-23-33-34(36(30)39-35(28)29)31-14-7-8-17-32(31)38-33/h24-36H,1-23H2
InChIKeyIGSMXNHQSITDQK-UHFFFAOYSA-N
MW570.01 g/mol
LogP10.11
Rot. Bonds4

About N,N-dicyclohexyl-4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine

N,N-dicyclohexyl-4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine (PubChem CID 165030100) has the molecular formula C36H59NS2 and a molecular weight of 570.01 g/mol. Its IUPAC name is N,N-dicyclohexyl-4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine.

Molecular Properties

Compound NameN,N-dicyclohexyl-4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine
PubChem CID165030100
Molecular FormulaC36H59NS2
Molecular Weight570.01 g/mol
Exact Mass569.41
IUPAC NameN,N-dicyclohexyl-4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine
SMILESC1CCC(N(C2CCCCC2)C2CCC(C3CCCC4C5CCC6SC7CCCCC7C6C5SC34)CC2)CC1
InChIInChI=1S/C36H59NS2/c1-3-10-25(11-4-1)37(26-12-5-2-6-13-26)27-20-18-24(19-21-27)28-15-9-16-29-30-22-23-33-34(36(30)39-35(28)29)31-14-7-8-17-32(31)38-33/h24-36H,1-23H2
InChIKeyIGSMXNHQSITDQK-UHFFFAOYSA-N
XLogP10.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.01
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N,N-dicyclohexyl-4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine with MolForge

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Related Compounds

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,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-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)-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
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
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-[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
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-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-(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,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)cyclohexyl]-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-dodecahydrodibenzothiophen-4-amine
CID 165018760
10-[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,10a-dodecahydrophenoxazine
CID 165024480

Frequently Asked Questions

What is the IUPAC name of N,N-dicyclohexyl-4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine?
The IUPAC name of N,N-dicyclohexyl-4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine (CID 165030100) is N,N-dicyclohexyl-4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine.
What is the SMILES notation for N,N-dicyclohexyl-4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine?
The canonical SMILES for N,N-dicyclohexyl-4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine is C1CCC(N(C2CCCCC2)C2CCC(C3CCCC4C5CCC6SC7CCCCC7C6C5SC34)CC2)CC1.
What is the InChIKey of N,N-dicyclohexyl-4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine?
The InChIKey is IGSMXNHQSITDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59NS2/c1-3-10-25(11-4-1)37(26-12-5-2-6-13-26)27-20-18-24(19-21-27)28-15-9-16-29-30-22-23-33-34(36(30)39-35(28)29)31-14-7-8-17-32(31)38-33/h24-36H,1-23H2.
What are the key properties of N,N-dicyclohexyl-4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine?
N,N-dicyclohexyl-4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine has a molecular weight of 570.01 g/mol, XLogP of 10.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dicyclohexyl-4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-yl)cyclohexan-1-amine is sourced from PubChem (CID 165030100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).