(17S)-9-[(E)-but-2-enyl]-17-methyl-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene

C21H24N+ — CID 101397838

IUPAC(17S)-9-[(E)-but-2-enyl]-17-methyl-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene
SMILESC/C=C/C[N+]12Cc3ccccc3C(c3ccccc3C1)[C@@H]2C
InChIInChI=1S/C21H24N/c1-3-4-13-22-14-17-9-5-7-11-19(17)21(16(22)2)20-12-8-6-10-18(20)15-22/h3-12,16,21H,13-15H2,1-2H3/q+1/b4-3+/t16-,21?,22?/m0/s1
InChIKeyLBTQHNSEZMHFKB-XJRVNPQNSA-N
MW290.43 g/mol
LogP4.63
Rot. Bonds2

About (17S)-9-[(E)-but-2-enyl]-17-methyl-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene

(17S)-9-[(E)-but-2-enyl]-17-methyl-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene (PubChem CID 101397838) has the molecular formula C21H24N+ and a molecular weight of 290.43 g/mol. Its IUPAC name is (17S)-9-[(E)-but-2-enyl]-17-methyl-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene.

Molecular Properties

Compound Name(17S)-9-[(E)-but-2-enyl]-17-methyl-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene
PubChem CID101397838
Molecular FormulaC21H24N+
Molecular Weight290.43 g/mol
Exact Mass290.19
IUPAC Name(17S)-9-[(E)-but-2-enyl]-17-methyl-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene
SMILESC/C=C/C[N+]12Cc3ccccc3C(c3ccccc3C1)[C@@H]2C
InChIInChI=1S/C21H24N/c1-3-4-13-22-14-17-9-5-7-11-19(17)21(16(22)2)20-12-8-6-10-18(20)15-22/h3-12,16,21H,13-15H2,1-2H3/q+1/b4-3+/t16-,21?,22?/m0/s1
InChIKeyLBTQHNSEZMHFKB-XJRVNPQNSA-N
XLogP4.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (17S)-9-[(E)-but-2-enyl]-17-methyl-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17S)-9-[(E)-but-2-enyl]-17-methyl-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene?
The IUPAC name of (17S)-9-[(E)-but-2-enyl]-17-methyl-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene (CID 101397838) is (17S)-9-[(E)-but-2-enyl]-17-methyl-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene.
What is the SMILES notation for (17S)-9-[(E)-but-2-enyl]-17-methyl-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene?
The canonical SMILES for (17S)-9-[(E)-but-2-enyl]-17-methyl-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene is C/C=C/C[N+]12Cc3ccccc3C(c3ccccc3C1)[C@@H]2C.
What is the InChIKey of (17S)-9-[(E)-but-2-enyl]-17-methyl-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene?
The InChIKey is LBTQHNSEZMHFKB-XJRVNPQNSA-N. The full InChI is InChI=1S/C21H24N/c1-3-4-13-22-14-17-9-5-7-11-19(17)21(16(22)2)20-12-8-6-10-18(20)15-22/h3-12,16,21H,13-15H2,1-2H3/q+1/b4-3+/t16-,21?,22?/m0/s1.
What are the key properties of (17S)-9-[(E)-but-2-enyl]-17-methyl-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene?
(17S)-9-[(E)-but-2-enyl]-17-methyl-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene has a molecular weight of 290.43 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-9-[(E)-but-2-enyl]-17-methyl-9-azoniatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene is sourced from PubChem (CID 101397838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).