2-[5-[7-hydroxy-4-isothiocyanato-8-(methanidylazaniumyl)-4,7-dimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methanidylazanium

C23H41N3O2S — CID 163170280

IUPAC2-[5-[7-hydroxy-4-isothiocyanato-8-(methanidylazaniumyl)-4,7-dimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methanidylazanium
SMILES[CH2-][NH2+]C1C2C(CCC1(C)O)C(C)(N=C=S)CCC2C1(C)CCC(C(C)(C)[NH2+][CH2-])O1
InChIInChI=1S/C23H41N3O2S/c1-20(2,25-7)17-10-13-23(5,28-17)16-8-11-21(3,26-14-29)15-9-12-22(4,27)19(24-6)18(15)16/h15-19,27H,6-13,24-25H2,1-5H3
InChIKeyVBYHUBFKOBXXGW-UHFFFAOYSA-N
MW423.67 g/mol
LogP1.83
Rot. Bonds5

About 2-[5-[7-hydroxy-4-isothiocyanato-8-(methanidylazaniumyl)-4,7-dimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methanidylazanium

2-[5-[7-hydroxy-4-isothiocyanato-8-(methanidylazaniumyl)-4,7-dimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methanidylazanium (PubChem CID 163170280) has the molecular formula C23H41N3O2S and a molecular weight of 423.67 g/mol. Its IUPAC name is 2-[5-[7-hydroxy-4-isothiocyanato-8-(methanidylazaniumyl)-4,7-dimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methanidylazanium.

Molecular Properties

Compound Name2-[5-[7-hydroxy-4-isothiocyanato-8-(methanidylazaniumyl)-4,7-dimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methanidylazanium
PubChem CID163170280
Molecular FormulaC23H41N3O2S
Molecular Weight423.67 g/mol
Exact Mass423.29
IUPAC Name2-[5-[7-hydroxy-4-isothiocyanato-8-(methanidylazaniumyl)-4,7-dimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methanidylazanium
SMILES[CH2-][NH2+]C1C2C(CCC1(C)O)C(C)(N=C=S)CCC2C1(C)CCC(C(C)(C)[NH2+][CH2-])O1
InChIInChI=1S/C23H41N3O2S/c1-20(2,25-7)17-10-13-23(5,28-17)16-8-11-21(3,26-14-29)15-9-12-22(4,27)19(24-6)18(15)16/h15-19,27H,6-13,24-25H2,1-5H3
InChIKeyVBYHUBFKOBXXGW-UHFFFAOYSA-N
XLogP1.83
TPSA75.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.67
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[7-hydroxy-4-isothiocyanato-8-(methanidylazaniumyl)-4,7-dimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methanidylazanium?
The IUPAC name of 2-[5-[7-hydroxy-4-isothiocyanato-8-(methanidylazaniumyl)-4,7-dimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methanidylazanium (CID 163170280) is 2-[5-[7-hydroxy-4-isothiocyanato-8-(methanidylazaniumyl)-4,7-dimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methanidylazanium.
What is the SMILES notation for 2-[5-[7-hydroxy-4-isothiocyanato-8-(methanidylazaniumyl)-4,7-dimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methanidylazanium?
The canonical SMILES for 2-[5-[7-hydroxy-4-isothiocyanato-8-(methanidylazaniumyl)-4,7-dimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methanidylazanium is [CH2-][NH2+]C1C2C(CCC1(C)O)C(C)(N=C=S)CCC2C1(C)CCC(C(C)(C)[NH2+][CH2-])O1.
What is the InChIKey of 2-[5-[7-hydroxy-4-isothiocyanato-8-(methanidylazaniumyl)-4,7-dimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methanidylazanium?
The InChIKey is VBYHUBFKOBXXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N3O2S/c1-20(2,25-7)17-10-13-23(5,28-17)16-8-11-21(3,26-14-29)15-9-12-22(4,27)19(24-6)18(15)16/h15-19,27H,6-13,24-25H2,1-5H3.
What are the key properties of 2-[5-[7-hydroxy-4-isothiocyanato-8-(methanidylazaniumyl)-4,7-dimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methanidylazanium?
2-[5-[7-hydroxy-4-isothiocyanato-8-(methanidylazaniumyl)-4,7-dimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methanidylazanium has a molecular weight of 423.67 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[7-hydroxy-4-isothiocyanato-8-(methanidylazaniumyl)-4,7-dimethyl-1,2,3,4a,5,6,8,8a-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl-methanidylazanium is sourced from PubChem (CID 163170280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).