N-tert-butyl-4,4-diphenylcyclohex-2-en-1-amine;methanesulfonic acid

C23H31NO3S — CID 15295736

IUPACN-tert-butyl-4,4-diphenylcyclohex-2-en-1-amine;methanesulfonic acid
SMILESCC(C)(C)NC1C=CC(c2ccccc2)(c2ccccc2)CC1.CS(=O)(=O)O
InChIInChI=1S/C22H27N.CH4O3S/c1-21(2,3)23-20-14-16-22(17-15-20,18-10-6-4-7-11-18)19-12-8-5-9-13-19;1-5(2,3)4/h4-14,16,20,23H,15,17H2,1-3H3;1H3,(H,2,3,4)
InChIKeyDEZYXWVEASLAAI-UHFFFAOYSA-N
MW401.57 g/mol
LogP4.58
Rot. Bonds3

About N-tert-butyl-4,4-diphenylcyclohex-2-en-1-amine;methanesulfonic acid

N-tert-butyl-4,4-diphenylcyclohex-2-en-1-amine;methanesulfonic acid (PubChem CID 15295736) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is N-tert-butyl-4,4-diphenylcyclohex-2-en-1-amine;methanesulfonic acid.

Molecular Properties

Compound NameN-tert-butyl-4,4-diphenylcyclohex-2-en-1-amine;methanesulfonic acid
PubChem CID15295736
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC NameN-tert-butyl-4,4-diphenylcyclohex-2-en-1-amine;methanesulfonic acid
SMILESCC(C)(C)NC1C=CC(c2ccccc2)(c2ccccc2)CC1.CS(=O)(=O)O
InChIInChI=1S/C22H27N.CH4O3S/c1-21(2,3)23-20-14-16-22(17-15-20,18-10-6-4-7-11-18)19-12-8-5-9-13-19;1-5(2,3)4/h4-14,16,20,23H,15,17H2,1-3H3;1H3,(H,2,3,4)
InChIKeyDEZYXWVEASLAAI-UHFFFAOYSA-N
XLogP4.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-tert-butyl-4,4-diphenylcyclohex-2-en-1-amine;methanesulfonic acid?
The IUPAC name of N-tert-butyl-4,4-diphenylcyclohex-2-en-1-amine;methanesulfonic acid (CID 15295736) is N-tert-butyl-4,4-diphenylcyclohex-2-en-1-amine;methanesulfonic acid.
What is the SMILES notation for N-tert-butyl-4,4-diphenylcyclohex-2-en-1-amine;methanesulfonic acid?
The canonical SMILES for N-tert-butyl-4,4-diphenylcyclohex-2-en-1-amine;methanesulfonic acid is CC(C)(C)NC1C=CC(c2ccccc2)(c2ccccc2)CC1.CS(=O)(=O)O.
What is the InChIKey of N-tert-butyl-4,4-diphenylcyclohex-2-en-1-amine;methanesulfonic acid?
The InChIKey is DEZYXWVEASLAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N.CH4O3S/c1-21(2,3)23-20-14-16-22(17-15-20,18-10-6-4-7-11-18)19-12-8-5-9-13-19;1-5(2,3)4/h4-14,16,20,23H,15,17H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of N-tert-butyl-4,4-diphenylcyclohex-2-en-1-amine;methanesulfonic acid?
N-tert-butyl-4,4-diphenylcyclohex-2-en-1-amine;methanesulfonic acid has a molecular weight of 401.57 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4,4-diphenylcyclohex-2-en-1-amine;methanesulfonic acid is sourced from PubChem (CID 15295736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).