methanidyl-[(1R,4S)-1-methyl-4-[(2R)-4-[(1S,2R,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-yl]azanium

C21H37NO — CID 163129805

IUPACmethanidyl-[(1R,4S)-1-methyl-4-[(2R)-4-[(1S,2R,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-yl]azanium
SMILES[CH2-][NH2+][C@@]1(C)C=C[C@H]([C@H](C)CC[C@@H]2C(C)(C)[C@H]3CC[C@]2(C)O3)CC1
InChIInChI=1S/C21H37NO/c1-15(16-9-12-20(4,22-6)13-10-16)7-8-17-19(2,3)18-11-14-21(17,5)23-18/h9,12,15-18H,6-8,10-11,13-14,22H2,1-5H3/t15-,16+,17-,18-,20+,21+/m1/s1
InChIKeyFRZJVYMWBLJWGB-KBAFEORJSA-N
MW319.53 g/mol
LogP4.08
Rot. Bonds5

About methanidyl-[(1R,4S)-1-methyl-4-[(2R)-4-[(1S,2R,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-yl]azanium

methanidyl-[(1R,4S)-1-methyl-4-[(2R)-4-[(1S,2R,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-yl]azanium (PubChem CID 163129805) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is methanidyl-[(1R,4S)-1-methyl-4-[(2R)-4-[(1S,2R,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-yl]azanium.

Molecular Properties

Compound Namemethanidyl-[(1R,4S)-1-methyl-4-[(2R)-4-[(1S,2R,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-yl]azanium
PubChem CID163129805
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC Namemethanidyl-[(1R,4S)-1-methyl-4-[(2R)-4-[(1S,2R,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-yl]azanium
SMILES[CH2-][NH2+][C@@]1(C)C=C[C@H]([C@H](C)CC[C@@H]2C(C)(C)[C@H]3CC[C@]2(C)O3)CC1
InChIInChI=1S/C21H37NO/c1-15(16-9-12-20(4,22-6)13-10-16)7-8-17-19(2,3)18-11-14-21(17,5)23-18/h9,12,15-18H,6-8,10-11,13-14,22H2,1-5H3/t15-,16+,17-,18-,20+,21+/m1/s1
InChIKeyFRZJVYMWBLJWGB-KBAFEORJSA-N
XLogP4.08
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.53
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze methanidyl-[(1R,4S)-1-methyl-4-[(2R)-4-[(1S,2R,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-yl]azanium with MolForge

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Related Compounds

5,10,16-trimethyl-13-propan-2-yl-4,9,17-trioxatetracyclo[14.1.0.03,5.08,10]heptadec-14-ene
CID 5250430
(1R,2S,4S)-2-(4,4-diphenylbut-3-enyl)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
CID 10427753
6-[2-(1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]naphthalene-1,4-dione
CID 10245707
(1R,4S)-2-[(3Z,7E,11E)-4-fluoro-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
CID 11015745
7-[3-methyl-5-[(1R,2S,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]pent-2-enoxy]chromen-2-one
CID 162864199
(1R,4S)-4-[(E,2R,6R)-6-hydroxyhept-4-en-2-yl]-1-methylcyclohex-2-en-1-ol
CID 163175467
4-(1-methoxypropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 59735556
4-(1-fluoropropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 155728994
2-methyl-6-(4-methyl-4-nitrosocyclohex-2-en-1-yl)heptan-2-ol
CID 122575805
(1S,2R,5S,6E,8S,10E,12R)-2,8,12-trimethyl-5-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-6,10-diene-2,8-diol
CID 14658907
[(4E,7R,8S,9E,11S)-8-hydroxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-7-yl] acetate
CID 23266101
(1S,4E,6R,8R,9E,11S,14S)-8-methoxy-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,9-dien-6-ol
CID 71727085

Frequently Asked Questions

What is the IUPAC name of methanidyl-[(1R,4S)-1-methyl-4-[(2R)-4-[(1S,2R,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-yl]azanium?
The IUPAC name of methanidyl-[(1R,4S)-1-methyl-4-[(2R)-4-[(1S,2R,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-yl]azanium (CID 163129805) is methanidyl-[(1R,4S)-1-methyl-4-[(2R)-4-[(1S,2R,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-yl]azanium.
What is the SMILES notation for methanidyl-[(1R,4S)-1-methyl-4-[(2R)-4-[(1S,2R,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-yl]azanium?
The canonical SMILES for methanidyl-[(1R,4S)-1-methyl-4-[(2R)-4-[(1S,2R,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-yl]azanium is [CH2-][NH2+][C@@]1(C)C=C[C@H]([C@H](C)CC[C@@H]2C(C)(C)[C@H]3CC[C@]2(C)O3)CC1.
What is the InChIKey of methanidyl-[(1R,4S)-1-methyl-4-[(2R)-4-[(1S,2R,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-yl]azanium?
The InChIKey is FRZJVYMWBLJWGB-KBAFEORJSA-N. The full InChI is InChI=1S/C21H37NO/c1-15(16-9-12-20(4,22-6)13-10-16)7-8-17-19(2,3)18-11-14-21(17,5)23-18/h9,12,15-18H,6-8,10-11,13-14,22H2,1-5H3/t15-,16+,17-,18-,20+,21+/m1/s1.
What are the key properties of methanidyl-[(1R,4S)-1-methyl-4-[(2R)-4-[(1S,2R,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-yl]azanium?
methanidyl-[(1R,4S)-1-methyl-4-[(2R)-4-[(1S,2R,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-yl]azanium has a molecular weight of 319.53 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methanidyl-[(1R,4S)-1-methyl-4-[(2R)-4-[(1S,2R,4R)-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl]butan-2-yl]cyclohex-2-en-1-yl]azanium is sourced from PubChem (CID 163129805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).