2-[12-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]dodecyl]isoindole-1,3-dione

C36H45N2O5+ — CID 23644637

IUPAC2-[12-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]dodecyl]isoindole-1,3-dione
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N+](CCCCCCCCCCCCN1C(=O)c3ccccc3C1=O)=C2
InChIInChI=1S/C36H45N2O5/c1-42-30-17-16-26-25-37(23-20-36-19-18-27(39)24-31(36)43-33(30)32(26)36)21-12-8-6-4-2-3-5-7-9-13-22-38-34(40)28-14-10-11-15-29(28)35(38)41/h10-11,14-19,25,27,31,39H,2-9,12-13,20-24H2,1H3/q+1/t27-,31-,36-/m0/s1
InChIKeyJRSPACDYDGEOOG-WNLNLAAHSA-N
MW585.77 g/mol
LogP6.05
Rot. Bonds14

About 2-[12-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]dodecyl]isoindole-1,3-dione

2-[12-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]dodecyl]isoindole-1,3-dione (PubChem CID 23644637) has the molecular formula C36H45N2O5+ and a molecular weight of 585.77 g/mol. Its IUPAC name is 2-[12-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]dodecyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[12-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]dodecyl]isoindole-1,3-dione
PubChem CID23644637
Molecular FormulaC36H45N2O5+
Molecular Weight585.77 g/mol
Exact Mass585.33
IUPAC Name2-[12-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]dodecyl]isoindole-1,3-dione
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N+](CCCCCCCCCCCCN1C(=O)c3ccccc3C1=O)=C2
InChIInChI=1S/C36H45N2O5/c1-42-30-17-16-26-25-37(23-20-36-19-18-27(39)24-31(36)43-33(30)32(26)36)21-12-8-6-4-2-3-5-7-9-13-22-38-34(40)28-14-10-11-15-29(28)35(38)41/h10-11,14-19,25,27,31,39H,2-9,12-13,20-24H2,1H3/q+1/t27-,31-,36-/m0/s1
InChIKeyJRSPACDYDGEOOG-WNLNLAAHSA-N
XLogP6.05
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.77
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[12-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]dodecyl]isoindole-1,3-dione?
The IUPAC name of 2-[12-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]dodecyl]isoindole-1,3-dione (CID 23644637) is 2-[12-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]dodecyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[12-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]dodecyl]isoindole-1,3-dione?
The canonical SMILES for 2-[12-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]dodecyl]isoindole-1,3-dione is COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N+](CCCCCCCCCCCCN1C(=O)c3ccccc3C1=O)=C2.
What is the InChIKey of 2-[12-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]dodecyl]isoindole-1,3-dione?
The InChIKey is JRSPACDYDGEOOG-WNLNLAAHSA-N. The full InChI is InChI=1S/C36H45N2O5/c1-42-30-17-16-26-25-37(23-20-36-19-18-27(39)24-31(36)43-33(30)32(26)36)21-12-8-6-4-2-3-5-7-9-13-22-38-34(40)28-14-10-11-15-29(28)35(38)41/h10-11,14-19,25,27,31,39H,2-9,12-13,20-24H2,1H3/q+1/t27-,31-,36-/m0/s1.
What are the key properties of 2-[12-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]dodecyl]isoindole-1,3-dione?
2-[12-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]dodecyl]isoindole-1,3-dione has a molecular weight of 585.77 g/mol, XLogP of 6.05, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-4-yl]dodecyl]isoindole-1,3-dione is sourced from PubChem (CID 23644637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).