1-N,8-N-dicyclohexyl-1-N,8-N-bis(thiolan-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,8-diamine

C36H60N2S2 — CID 140550380

IUPAC1-N,8-N-dicyclohexyl-1-N,8-N-bis(thiolan-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,8-diamine
SMILESC1CCC(N(C2CCCS2)C2CCC3CCC4CCC(N(C5CCCCC5)C5CCCS5)C5CCC2C3C45)CC1
InChIInChI=1S/C36H60N2S2/c1-3-9-27(10-4-1)37(33-13-7-23-39-33)31-21-17-25-15-16-26-18-22-32(30-20-19-29(31)35(25)36(26)30)38(34-14-8-24-40-34)28-11-5-2-6-12-28/h25-36H,1-24H2
InChIKeyJOWYRTDOSOZOPQ-UHFFFAOYSA-N
MW585.02 g/mol
LogP9.57
Rot. Bonds6

About 1-N,8-N-dicyclohexyl-1-N,8-N-bis(thiolan-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,8-diamine

1-N,8-N-dicyclohexyl-1-N,8-N-bis(thiolan-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,8-diamine (PubChem CID 140550380) has the molecular formula C36H60N2S2 and a molecular weight of 585.02 g/mol. Its IUPAC name is 1-N,8-N-dicyclohexyl-1-N,8-N-bis(thiolan-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,8-diamine.

Molecular Properties

Compound Name1-N,8-N-dicyclohexyl-1-N,8-N-bis(thiolan-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,8-diamine
PubChem CID140550380
Molecular FormulaC36H60N2S2
Molecular Weight585.02 g/mol
Exact Mass584.42
IUPAC Name1-N,8-N-dicyclohexyl-1-N,8-N-bis(thiolan-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,8-diamine
SMILESC1CCC(N(C2CCCS2)C2CCC3CCC4CCC(N(C5CCCCC5)C5CCCS5)C5CCC2C3C45)CC1
InChIInChI=1S/C36H60N2S2/c1-3-9-27(10-4-1)37(33-13-7-23-39-33)31-21-17-25-15-16-26-18-22-32(30-20-19-29(31)35(25)36(26)30)38(34-14-8-24-40-34)28-11-5-2-6-12-28/h25-36H,1-24H2
InChIKeyJOWYRTDOSOZOPQ-UHFFFAOYSA-N
XLogP9.57
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.02
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-N,8-N-dicyclohexyl-1-N,8-N-bis(thiolan-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,8-diamine with MolForge

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Related Compounds

1-N,1-N,4-N,4-N-tetracyclohexyl-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,4-diamine
CID 140550308
1-N,6-N-dicyclohexyl-1-N,6-N-di(piperidin-3-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine
CID 140550517
1-N,6-N-dicyclohexyl-1-N,6-N-di(pyrrolidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine
CID 140550399
N,1-dicyclohexyl-N-(1-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-4-amine
CID 58897797
N-[4-[4-[[4-[4-[[4-[4-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(cyclohexyl)amino]cyclohexyl]cyclohexyl]-cyclohexylamino]cyclohexyl]cyclohexyl]-cyclohexylamino]cyclohexyl]cyclohexyl]-N-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-amine
CID 170101439
1-N,6-N-bis(4-methoxycyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine
CID 140550217
N,N-dicyclohexylcyclohexanamine
CID 175770337
1-N,6-N-bis[4-(3-cyclohexylpropoxy)cyclohexyl]-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine
CID 140550216
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
1-N,6-N-bis(1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)-1-N,6-N-di(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine
CID 140550374
1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,3,6,8-tetramine
CID 140550321
4-N,9-N-dicyclohexyl-4-N,9-N-di(piperidin-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-4,9-diamine
CID 140550349

Frequently Asked Questions

What is the IUPAC name of 1-N,8-N-dicyclohexyl-1-N,8-N-bis(thiolan-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,8-diamine?
The IUPAC name of 1-N,8-N-dicyclohexyl-1-N,8-N-bis(thiolan-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,8-diamine (CID 140550380) is 1-N,8-N-dicyclohexyl-1-N,8-N-bis(thiolan-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,8-diamine.
What is the SMILES notation for 1-N,8-N-dicyclohexyl-1-N,8-N-bis(thiolan-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,8-diamine?
The canonical SMILES for 1-N,8-N-dicyclohexyl-1-N,8-N-bis(thiolan-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,8-diamine is C1CCC(N(C2CCCS2)C2CCC3CCC4CCC(N(C5CCCCC5)C5CCCS5)C5CCC2C3C45)CC1.
What is the InChIKey of 1-N,8-N-dicyclohexyl-1-N,8-N-bis(thiolan-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,8-diamine?
The InChIKey is JOWYRTDOSOZOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N2S2/c1-3-9-27(10-4-1)37(33-13-7-23-39-33)31-21-17-25-15-16-26-18-22-32(30-20-19-29(31)35(25)36(26)30)38(34-14-8-24-40-34)28-11-5-2-6-12-28/h25-36H,1-24H2.
What are the key properties of 1-N,8-N-dicyclohexyl-1-N,8-N-bis(thiolan-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,8-diamine?
1-N,8-N-dicyclohexyl-1-N,8-N-bis(thiolan-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,8-diamine has a molecular weight of 585.02 g/mol, XLogP of 9.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,8-N-dicyclohexyl-1-N,8-N-bis(thiolan-2-yl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,8-diamine is sourced from PubChem (CID 140550380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).