(4-tert-butylphenyl)methyl-[(Z)-5-[(1S,2R)-2-ethenylcyclopropyl]pent-4-enyl]azanium

C21H32N+ — CID 102075421

IUPAC(4-tert-butylphenyl)methyl-[(Z)-5-[(1S,2R)-2-ethenylcyclopropyl]pent-4-enyl]azanium
SMILESC=C[C@H]1C[C@H]1/C=C\CCC[NH2+]Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H31N/c1-5-18-15-19(18)9-7-6-8-14-22-16-17-10-12-20(13-11-17)21(2,3)4/h5,7,9-13,18-19,22H,1,6,8,14-16H2,2-4H3/p+1/b9-7-/t18-,19+/m0/s1
InChIKeyHJQSDSUGLKUHHG-CUZNAYPQSA-O
MW298.49 g/mol
LogP4.21
Rot. Bonds8

About (4-tert-butylphenyl)methyl-[(Z)-5-[(1S,2R)-2-ethenylcyclopropyl]pent-4-enyl]azanium

(4-tert-butylphenyl)methyl-[(Z)-5-[(1S,2R)-2-ethenylcyclopropyl]pent-4-enyl]azanium (PubChem CID 102075421) has the molecular formula C21H32N+ and a molecular weight of 298.49 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl-[(Z)-5-[(1S,2R)-2-ethenylcyclopropyl]pent-4-enyl]azanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl-[(Z)-5-[(1S,2R)-2-ethenylcyclopropyl]pent-4-enyl]azanium
PubChem CID102075421
Molecular FormulaC21H32N+
Molecular Weight298.49 g/mol
Exact Mass298.25
IUPAC Name(4-tert-butylphenyl)methyl-[(Z)-5-[(1S,2R)-2-ethenylcyclopropyl]pent-4-enyl]azanium
SMILESC=C[C@H]1C[C@H]1/C=C\CCC[NH2+]Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H31N/c1-5-18-15-19(18)9-7-6-8-14-22-16-17-10-12-20(13-11-17)21(2,3)4/h5,7,9-13,18-19,22H,1,6,8,14-16H2,2-4H3/p+1/b9-7-/t18-,19+/m0/s1
InChIKeyHJQSDSUGLKUHHG-CUZNAYPQSA-O
XLogP4.21
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl-[(Z)-5-[(1S,2R)-2-ethenylcyclopropyl]pent-4-enyl]azanium?
The IUPAC name of (4-tert-butylphenyl)methyl-[(Z)-5-[(1S,2R)-2-ethenylcyclopropyl]pent-4-enyl]azanium (CID 102075421) is (4-tert-butylphenyl)methyl-[(Z)-5-[(1S,2R)-2-ethenylcyclopropyl]pent-4-enyl]azanium.
What is the SMILES notation for (4-tert-butylphenyl)methyl-[(Z)-5-[(1S,2R)-2-ethenylcyclopropyl]pent-4-enyl]azanium?
The canonical SMILES for (4-tert-butylphenyl)methyl-[(Z)-5-[(1S,2R)-2-ethenylcyclopropyl]pent-4-enyl]azanium is C=C[C@H]1C[C@H]1/C=C\CCC[NH2+]Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl-[(Z)-5-[(1S,2R)-2-ethenylcyclopropyl]pent-4-enyl]azanium?
The InChIKey is HJQSDSUGLKUHHG-CUZNAYPQSA-O. The full InChI is InChI=1S/C21H31N/c1-5-18-15-19(18)9-7-6-8-14-22-16-17-10-12-20(13-11-17)21(2,3)4/h5,7,9-13,18-19,22H,1,6,8,14-16H2,2-4H3/p+1/b9-7-/t18-,19+/m0/s1.
What are the key properties of (4-tert-butylphenyl)methyl-[(Z)-5-[(1S,2R)-2-ethenylcyclopropyl]pent-4-enyl]azanium?
(4-tert-butylphenyl)methyl-[(Z)-5-[(1S,2R)-2-ethenylcyclopropyl]pent-4-enyl]azanium has a molecular weight of 298.49 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl-[(Z)-5-[(1S,2R)-2-ethenylcyclopropyl]pent-4-enyl]azanium is sourced from PubChem (CID 102075421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).