[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[4-(methylaminomethyl)phenyl]ethyl]azanium;methanesulfonic acid;hydrochloride

C30H45ClN3O5S+ — CID 87450472

IUPAC[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[4-(methylaminomethyl)phenyl]ethyl]azanium;methanesulfonic acid;hydrochloride
SMILESCNCc1ccc(CC[N+](C)(C)Cc2cnc(C(O)(c3ccccc3)C3CCCCC3)o2)cc1.CS(=O)(=O)O.Cl
InChIInChI=1S/C29H40N3O2.CH4O3S.ClH/c1-30-20-24-16-14-23(15-17-24)18-19-32(2,3)22-27-21-31-28(34-27)29(33,25-10-6-4-7-11-25)26-12-8-5-9-13-26;1-5(2,3)4;/h4,6-7,10-11,14-17,21,26,30,33H,5,8-9,12-13,18-20,22H2,1-3H3;1H3,(H,2,3,4);1H/q+1;;
InChIKeyMRHPVJIGTQFRTB-UHFFFAOYSA-N
MW595.23 g/mol
LogP4.96
Rot. Bonds10

About [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[4-(methylaminomethyl)phenyl]ethyl]azanium;methanesulfonic acid;hydrochloride

[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[4-(methylaminomethyl)phenyl]ethyl]azanium;methanesulfonic acid;hydrochloride (PubChem CID 87450472) has the molecular formula C30H45ClN3O5S+ and a molecular weight of 595.23 g/mol. Its IUPAC name is [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[4-(methylaminomethyl)phenyl]ethyl]azanium;methanesulfonic acid;hydrochloride.

Molecular Properties

Compound Name[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[4-(methylaminomethyl)phenyl]ethyl]azanium;methanesulfonic acid;hydrochloride
PubChem CID87450472
Molecular FormulaC30H45ClN3O5S+
Molecular Weight595.23 g/mol
Exact Mass594.28
IUPAC Name[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[4-(methylaminomethyl)phenyl]ethyl]azanium;methanesulfonic acid;hydrochloride
SMILESCNCc1ccc(CC[N+](C)(C)Cc2cnc(C(O)(c3ccccc3)C3CCCCC3)o2)cc1.CS(=O)(=O)O.Cl
InChIInChI=1S/C29H40N3O2.CH4O3S.ClH/c1-30-20-24-16-14-23(15-17-24)18-19-32(2,3)22-27-21-31-28(34-27)29(33,25-10-6-4-7-11-25)26-12-8-5-9-13-26;1-5(2,3)4;/h4,6-7,10-11,14-17,21,26,30,33H,5,8-9,12-13,18-20,22H2,1-3H3;1H3,(H,2,3,4);1H/q+1;;
InChIKeyMRHPVJIGTQFRTB-UHFFFAOYSA-N
XLogP4.96
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.23
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[4-(methylaminomethyl)phenyl]ethyl]azanium;methanesulfonic acid;hydrochloride?
The IUPAC name of [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[4-(methylaminomethyl)phenyl]ethyl]azanium;methanesulfonic acid;hydrochloride (CID 87450472) is [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[4-(methylaminomethyl)phenyl]ethyl]azanium;methanesulfonic acid;hydrochloride.
What is the SMILES notation for [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[4-(methylaminomethyl)phenyl]ethyl]azanium;methanesulfonic acid;hydrochloride?
The canonical SMILES for [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[4-(methylaminomethyl)phenyl]ethyl]azanium;methanesulfonic acid;hydrochloride is CNCc1ccc(CC[N+](C)(C)Cc2cnc(C(O)(c3ccccc3)C3CCCCC3)o2)cc1.CS(=O)(=O)O.Cl.
What is the InChIKey of [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[4-(methylaminomethyl)phenyl]ethyl]azanium;methanesulfonic acid;hydrochloride?
The InChIKey is MRHPVJIGTQFRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N3O2.CH4O3S.ClH/c1-30-20-24-16-14-23(15-17-24)18-19-32(2,3)22-27-21-31-28(34-27)29(33,25-10-6-4-7-11-25)26-12-8-5-9-13-26;1-5(2,3)4;/h4,6-7,10-11,14-17,21,26,30,33H,5,8-9,12-13,18-20,22H2,1-3H3;1H3,(H,2,3,4);1H/q+1;;.
What are the key properties of [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[4-(methylaminomethyl)phenyl]ethyl]azanium;methanesulfonic acid;hydrochloride?
[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[4-(methylaminomethyl)phenyl]ethyl]azanium;methanesulfonic acid;hydrochloride has a molecular weight of 595.23 g/mol, XLogP of 4.96, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[4-(methylaminomethyl)phenyl]ethyl]azanium;methanesulfonic acid;hydrochloride is sourced from PubChem (CID 87450472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).