(1R,5S)-3-[(2R)-2-[(1R)-cyclohex-2-en-1-yl]-2-cyclohex-3-en-1-yl-2-isocyanoethyl]-8-methyl-8-azoniabicyclo[3.2.1]octane

C23H35N2+ — CID 140783683

IUPAC(1R,5S)-3-[(2R)-2-[(1R)-cyclohex-2-en-1-yl]-2-cyclohex-3-en-1-yl-2-isocyanoethyl]-8-methyl-8-azoniabicyclo[3.2.1]octane
SMILES[C-]#[N+][C@](CC1C[C@H]2CC[C@@H](C1)[NH+]2C)(C1CC=CCC1)[C@H]1C=CCCC1
InChIInChI=1S/C23H34N2/c1-24-23(19-9-5-3-6-10-19,20-11-7-4-8-12-20)17-18-15-21-13-14-22(16-18)25(21)2/h3,5,7,11,18-22H,4,6,8-10,12-17H2,2H3/p+1/t18?,19?,20-,21-,22+,23+/m0/s1
InChIKeyIPPPHACPLCXSLL-YZYAFWJZSA-O
MW339.55 g/mol
LogP4.20
Rot. Bonds4

About (1R,5S)-3-[(2R)-2-[(1R)-cyclohex-2-en-1-yl]-2-cyclohex-3-en-1-yl-2-isocyanoethyl]-8-methyl-8-azoniabicyclo[3.2.1]octane

(1R,5S)-3-[(2R)-2-[(1R)-cyclohex-2-en-1-yl]-2-cyclohex-3-en-1-yl-2-isocyanoethyl]-8-methyl-8-azoniabicyclo[3.2.1]octane (PubChem CID 140783683) has the molecular formula C23H35N2+ and a molecular weight of 339.55 g/mol. Its IUPAC name is (1R,5S)-3-[(2R)-2-[(1R)-cyclohex-2-en-1-yl]-2-cyclohex-3-en-1-yl-2-isocyanoethyl]-8-methyl-8-azoniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-[(2R)-2-[(1R)-cyclohex-2-en-1-yl]-2-cyclohex-3-en-1-yl-2-isocyanoethyl]-8-methyl-8-azoniabicyclo[3.2.1]octane
PubChem CID140783683
Molecular FormulaC23H35N2+
Molecular Weight339.55 g/mol
Exact Mass339.28
IUPAC Name(1R,5S)-3-[(2R)-2-[(1R)-cyclohex-2-en-1-yl]-2-cyclohex-3-en-1-yl-2-isocyanoethyl]-8-methyl-8-azoniabicyclo[3.2.1]octane
SMILES[C-]#[N+][C@](CC1C[C@H]2CC[C@@H](C1)[NH+]2C)(C1CC=CCC1)[C@H]1C=CCCC1
InChIInChI=1S/C23H34N2/c1-24-23(19-9-5-3-6-10-19,20-11-7-4-8-12-20)17-18-15-21-13-14-22(16-18)25(21)2/h3,5,7,11,18-22H,4,6,8-10,12-17H2,2H3/p+1/t18?,19?,20-,21-,22+,23+/m0/s1
InChIKeyIPPPHACPLCXSLL-YZYAFWJZSA-O
XLogP4.20
TPSA8.80 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.55
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1R,5S)-3-[(2R)-2-[(1R)-cyclohex-2-en-1-yl]-2-cyclohex-3-en-1-yl-2-isocyanoethyl]-8-methyl-8-azoniabicyclo[3.2.1]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(2R)-2-[(1R)-cyclohex-2-en-1-yl]-2-cyclohex-3-en-1-yl-2-isocyanoethyl]-8-methyl-8-azoniabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-[(2R)-2-[(1R)-cyclohex-2-en-1-yl]-2-cyclohex-3-en-1-yl-2-isocyanoethyl]-8-methyl-8-azoniabicyclo[3.2.1]octane (CID 140783683) is (1R,5S)-3-[(2R)-2-[(1R)-cyclohex-2-en-1-yl]-2-cyclohex-3-en-1-yl-2-isocyanoethyl]-8-methyl-8-azoniabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-[(2R)-2-[(1R)-cyclohex-2-en-1-yl]-2-cyclohex-3-en-1-yl-2-isocyanoethyl]-8-methyl-8-azoniabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-[(2R)-2-[(1R)-cyclohex-2-en-1-yl]-2-cyclohex-3-en-1-yl-2-isocyanoethyl]-8-methyl-8-azoniabicyclo[3.2.1]octane is [C-]#[N+][C@](CC1C[C@H]2CC[C@@H](C1)[NH+]2C)(C1CC=CCC1)[C@H]1C=CCCC1.
What is the InChIKey of (1R,5S)-3-[(2R)-2-[(1R)-cyclohex-2-en-1-yl]-2-cyclohex-3-en-1-yl-2-isocyanoethyl]-8-methyl-8-azoniabicyclo[3.2.1]octane?
The InChIKey is IPPPHACPLCXSLL-YZYAFWJZSA-O. The full InChI is InChI=1S/C23H34N2/c1-24-23(19-9-5-3-6-10-19,20-11-7-4-8-12-20)17-18-15-21-13-14-22(16-18)25(21)2/h3,5,7,11,18-22H,4,6,8-10,12-17H2,2H3/p+1/t18?,19?,20-,21-,22+,23+/m0/s1.
What are the key properties of (1R,5S)-3-[(2R)-2-[(1R)-cyclohex-2-en-1-yl]-2-cyclohex-3-en-1-yl-2-isocyanoethyl]-8-methyl-8-azoniabicyclo[3.2.1]octane?
(1R,5S)-3-[(2R)-2-[(1R)-cyclohex-2-en-1-yl]-2-cyclohex-3-en-1-yl-2-isocyanoethyl]-8-methyl-8-azoniabicyclo[3.2.1]octane has a molecular weight of 339.55 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(2R)-2-[(1R)-cyclohex-2-en-1-yl]-2-cyclohex-3-en-1-yl-2-isocyanoethyl]-8-methyl-8-azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 140783683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).