(2S,13S)-13-but-2-enyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadeca-8,10-dien-5-one

C19H26NO+ — CID 162404699

IUPAC(2S,13S)-13-but-2-enyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadeca-8,10-dien-5-one
SMILESCC=CC[N@@+]12CC=CC3=CCC4C(=O)CC[C@H]1C34CCC2
InChIInChI=1S/C19H26NO/c1-2-3-12-20-13-4-6-15-7-8-16-17(21)9-10-18(20)19(15,16)11-5-14-20/h2-4,6-7,16,18H,5,8-14H2,1H3/q+1/t16?,18-,19?,20-/m0/s1
InChIKeyNABLTFWCAYURME-YSNUMNBNSA-N
MW284.42 g/mol
LogP3.41
Rot. Bonds2

About (2S,13S)-13-but-2-enyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadeca-8,10-dien-5-one

(2S,13S)-13-but-2-enyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadeca-8,10-dien-5-one (PubChem CID 162404699) has the molecular formula C19H26NO+ and a molecular weight of 284.42 g/mol. Its IUPAC name is (2S,13S)-13-but-2-enyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadeca-8,10-dien-5-one.

Molecular Properties

Compound Name(2S,13S)-13-but-2-enyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadeca-8,10-dien-5-one
PubChem CID162404699
Molecular FormulaC19H26NO+
Molecular Weight284.42 g/mol
Exact Mass284.20
IUPAC Name(2S,13S)-13-but-2-enyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadeca-8,10-dien-5-one
SMILESCC=CC[N@@+]12CC=CC3=CCC4C(=O)CC[C@H]1C34CCC2
InChIInChI=1S/C19H26NO/c1-2-3-12-20-13-4-6-15-7-8-16-17(21)9-10-18(20)19(15,16)11-5-14-20/h2-4,6-7,16,18H,5,8-14H2,1H3/q+1/t16?,18-,19?,20-/m0/s1
InChIKeyNABLTFWCAYURME-YSNUMNBNSA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,13S)-13-but-2-enyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadeca-8,10-dien-5-one?
The IUPAC name of (2S,13S)-13-but-2-enyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadeca-8,10-dien-5-one (CID 162404699) is (2S,13S)-13-but-2-enyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadeca-8,10-dien-5-one.
What is the SMILES notation for (2S,13S)-13-but-2-enyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadeca-8,10-dien-5-one?
The canonical SMILES for (2S,13S)-13-but-2-enyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadeca-8,10-dien-5-one is CC=CC[N@@+]12CC=CC3=CCC4C(=O)CC[C@H]1C34CCC2.
What is the InChIKey of (2S,13S)-13-but-2-enyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadeca-8,10-dien-5-one?
The InChIKey is NABLTFWCAYURME-YSNUMNBNSA-N. The full InChI is InChI=1S/C19H26NO/c1-2-3-12-20-13-4-6-15-7-8-16-17(21)9-10-18(20)19(15,16)11-5-14-20/h2-4,6-7,16,18H,5,8-14H2,1H3/q+1/t16?,18-,19?,20-/m0/s1.
What are the key properties of (2S,13S)-13-but-2-enyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadeca-8,10-dien-5-one?
(2S,13S)-13-but-2-enyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadeca-8,10-dien-5-one has a molecular weight of 284.42 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,13S)-13-but-2-enyl-13-azoniatetracyclo[7.7.0.01,6.02,13]hexadeca-8,10-dien-5-one is sourced from PubChem (CID 162404699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).