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

C13H31NO6S2 — CID 87135712

IUPACmethanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine
SMILESCC1(C)CC(C)(C)CC(C)(N)C1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C11H23N.2CH4O3S/c1-9(2)6-10(3,4)8-11(5,12)7-9;2*1-5(2,3)4/h6-8,12H2,1-5H3;2*1H3,(H,2,3,4)
InChIKeyRWZIFSMCRDUYNC-UHFFFAOYSA-N
MW361.53 g/mol
LogP1.95
Rot. Bonds

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

methanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine (PubChem CID 87135712) has the molecular formula C13H31NO6S2 and a molecular weight of 361.53 g/mol. Its IUPAC name is methanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine.

Molecular Properties

Compound Namemethanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine
PubChem CID87135712
Molecular FormulaC13H31NO6S2
Molecular Weight361.53 g/mol
Exact Mass361.16
IUPAC Namemethanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine
SMILESCC1(C)CC(C)(C)CC(C)(N)C1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C11H23N.2CH4O3S/c1-9(2)6-10(3,4)8-11(5,12)7-9;2*1-5(2,3)4/h6-8,12H2,1-5H3;2*1H3,(H,2,3,4)
InChIKeyRWZIFSMCRDUYNC-UHFFFAOYSA-N
XLogP1.95
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine?
The IUPAC name of methanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine (CID 87135712) is methanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine.
What is the SMILES notation for methanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine?
The canonical SMILES for methanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine is CC1(C)CC(C)(C)CC(C)(N)C1.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine?
The InChIKey is RWZIFSMCRDUYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N.2CH4O3S/c1-9(2)6-10(3,4)8-11(5,12)7-9;2*1-5(2,3)4/h6-8,12H2,1-5H3;2*1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine?
methanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine has a molecular weight of 361.53 g/mol, XLogP of 1.95, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;1,3,3,5,5-pentamethylcyclohexan-1-amine is sourced from PubChem (CID 87135712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).