N-iodo-1,3,3,5,5-pentamethylcyclohexan-1-amine;methanesulfonic acid

C12H26INO3S — CID 87135626

IUPACN-iodo-1,3,3,5,5-pentamethylcyclohexan-1-amine;methanesulfonic acid
SMILESCC1(C)CC(C)(C)CC(C)(NI)C1.CS(=O)(=O)O
InChIInChI=1S/C11H22IN.CH4O3S/c1-9(2)6-10(3,4)8-11(5,7-9)13-12;1-5(2,3)4/h13H,6-8H2,1-5H3;1H3,(H,2,3,4)
InChIKeyFWSABWRLLOAOLP-UHFFFAOYSA-N
MW391.32 g/mol
LogP3.42
Rot. Bonds1

About N-iodo-1,3,3,5,5-pentamethylcyclohexan-1-amine;methanesulfonic acid

N-iodo-1,3,3,5,5-pentamethylcyclohexan-1-amine;methanesulfonic acid (PubChem CID 87135626) has the molecular formula C12H26INO3S and a molecular weight of 391.32 g/mol. Its IUPAC name is N-iodo-1,3,3,5,5-pentamethylcyclohexan-1-amine;methanesulfonic acid.

Molecular Properties

Compound NameN-iodo-1,3,3,5,5-pentamethylcyclohexan-1-amine;methanesulfonic acid
PubChem CID87135626
Molecular FormulaC12H26INO3S
Molecular Weight391.32 g/mol
Exact Mass391.07
IUPAC NameN-iodo-1,3,3,5,5-pentamethylcyclohexan-1-amine;methanesulfonic acid
SMILESCC1(C)CC(C)(C)CC(C)(NI)C1.CS(=O)(=O)O
InChIInChI=1S/C11H22IN.CH4O3S/c1-9(2)6-10(3,4)8-11(5,7-9)13-12;1-5(2,3)4/h13H,6-8H2,1-5H3;1H3,(H,2,3,4)
InChIKeyFWSABWRLLOAOLP-UHFFFAOYSA-N
XLogP3.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-iodo-1,3,3,5,5-pentamethylcyclohexan-1-amine;methanesulfonic acid?
The IUPAC name of N-iodo-1,3,3,5,5-pentamethylcyclohexan-1-amine;methanesulfonic acid (CID 87135626) is N-iodo-1,3,3,5,5-pentamethylcyclohexan-1-amine;methanesulfonic acid.
What is the SMILES notation for N-iodo-1,3,3,5,5-pentamethylcyclohexan-1-amine;methanesulfonic acid?
The canonical SMILES for N-iodo-1,3,3,5,5-pentamethylcyclohexan-1-amine;methanesulfonic acid is CC1(C)CC(C)(C)CC(C)(NI)C1.CS(=O)(=O)O.
What is the InChIKey of N-iodo-1,3,3,5,5-pentamethylcyclohexan-1-amine;methanesulfonic acid?
The InChIKey is FWSABWRLLOAOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22IN.CH4O3S/c1-9(2)6-10(3,4)8-11(5,7-9)13-12;1-5(2,3)4/h13H,6-8H2,1-5H3;1H3,(H,2,3,4).
What are the key properties of N-iodo-1,3,3,5,5-pentamethylcyclohexan-1-amine;methanesulfonic acid?
N-iodo-1,3,3,5,5-pentamethylcyclohexan-1-amine;methanesulfonic acid has a molecular weight of 391.32 g/mol, XLogP of 3.42, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-iodo-1,3,3,5,5-pentamethylcyclohexan-1-amine;methanesulfonic acid is sourced from PubChem (CID 87135626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).