N-[4-[(cyclohexen-1-ylmethylamino)methyl]cyclohexyl]-4-(3-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-3-amine

C33H56N2S — CID 129125782

IUPACN-[4-[(cyclohexen-1-ylmethylamino)methyl]cyclohexyl]-4-(3-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-3-amine
SMILESCC1CCCC(C2C(NC3CCC(CNCC4=CCCCC4)CC3)CCC3C4CCCCC4SC32)C1
InChIInChI=1S/C33H56N2S/c1-23-8-7-11-26(20-23)32-30(19-18-29-28-12-5-6-13-31(28)36-33(29)32)35-27-16-14-25(15-17-27)22-34-21-24-9-3-2-4-10-24/h9,23,25-35H,2-8,10-22H2,1H3
InChIKeyRUSAKJRRUZASMM-UHFFFAOYSA-N
MW512.89 g/mol
LogP8.12
Rot. Bonds7

About N-[4-[(cyclohexen-1-ylmethylamino)methyl]cyclohexyl]-4-(3-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-3-amine

N-[4-[(cyclohexen-1-ylmethylamino)methyl]cyclohexyl]-4-(3-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-3-amine (PubChem CID 129125782) has the molecular formula C33H56N2S and a molecular weight of 512.89 g/mol. Its IUPAC name is N-[4-[(cyclohexen-1-ylmethylamino)methyl]cyclohexyl]-4-(3-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[4-[(cyclohexen-1-ylmethylamino)methyl]cyclohexyl]-4-(3-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-3-amine
PubChem CID129125782
Molecular FormulaC33H56N2S
Molecular Weight512.89 g/mol
Exact Mass512.42
IUPAC NameN-[4-[(cyclohexen-1-ylmethylamino)methyl]cyclohexyl]-4-(3-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-3-amine
SMILESCC1CCCC(C2C(NC3CCC(CNCC4=CCCCC4)CC3)CCC3C4CCCCC4SC32)C1
InChIInChI=1S/C33H56N2S/c1-23-8-7-11-26(20-23)32-30(19-18-29-28-12-5-6-13-31(28)36-33(29)32)35-27-16-14-25(15-17-27)22-34-21-24-9-3-2-4-10-24/h9,23,25-35H,2-8,10-22H2,1H3
InChIKeyRUSAKJRRUZASMM-UHFFFAOYSA-N
XLogP8.12
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.89
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[4-[(cyclohexen-1-ylmethylamino)methyl]cyclohexyl]-4-(3-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(cyclohexen-1-ylmethylamino)methyl]cyclohexyl]-4-(3-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-3-amine?
The IUPAC name of N-[4-[(cyclohexen-1-ylmethylamino)methyl]cyclohexyl]-4-(3-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-3-amine (CID 129125782) is N-[4-[(cyclohexen-1-ylmethylamino)methyl]cyclohexyl]-4-(3-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-3-amine.
What is the SMILES notation for N-[4-[(cyclohexen-1-ylmethylamino)methyl]cyclohexyl]-4-(3-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-3-amine?
The canonical SMILES for N-[4-[(cyclohexen-1-ylmethylamino)methyl]cyclohexyl]-4-(3-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-3-amine is CC1CCCC(C2C(NC3CCC(CNCC4=CCCCC4)CC3)CCC3C4CCCCC4SC32)C1.
What is the InChIKey of N-[4-[(cyclohexen-1-ylmethylamino)methyl]cyclohexyl]-4-(3-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-3-amine?
The InChIKey is RUSAKJRRUZASMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N2S/c1-23-8-7-11-26(20-23)32-30(19-18-29-28-12-5-6-13-31(28)36-33(29)32)35-27-16-14-25(15-17-27)22-34-21-24-9-3-2-4-10-24/h9,23,25-35H,2-8,10-22H2,1H3.
What are the key properties of N-[4-[(cyclohexen-1-ylmethylamino)methyl]cyclohexyl]-4-(3-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-3-amine?
N-[4-[(cyclohexen-1-ylmethylamino)methyl]cyclohexyl]-4-(3-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-3-amine has a molecular weight of 512.89 g/mol, XLogP of 8.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(cyclohexen-1-ylmethylamino)methyl]cyclohexyl]-4-(3-methylcyclohexyl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-3-amine is sourced from PubChem (CID 129125782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).