1-[(18R)-13-methyl-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,19,21-nonaen-13-yl]piperidine

C26H27NO2P+ — CID 163703060

About 1-[(18R)-13-methyl-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,19,21-nonaen-13-yl]piperidine

1-[(18R)-13-methyl-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,19,21-nonaen-13-yl]piperidine (PubChem CID 163703060) has the molecular formula C26H27NO2P+ and a molecular weight of 416.48 g/mol. Its IUPAC name is 1-[(18R)-13-methyl-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,19,21-nonaen-13-yl]piperidine.

Molecular Properties

• Compound Name: 1-[(18R)-13-methyl-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,19,21-nonaen-13-yl]piperidine
• PubChem CID: 163703060
• Molecular Formula: C26H27NO2P+
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.18
• IUPAC Name: 1-[(18R)-13-methyl-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,19,21-nonaen-13-yl]piperidine
• SMILES: C[P+]1(N2CCCCC2)OC2=C(c3c(ccc4ccccc34)O1)C1C=CC=C[C@@H]1C=C2
• InChI: InChI=1S/C26H27NO2P/c1-30(27-17-7-2-8-18-27)28-23-15-13-19-9-3-5-11-21(19)25(23)26-22-12-6-4-10-20(22)14-16-24(26)29-30/h3-6,9-16,19,21H,2,7-8,17-18H2,1H3/q+1/t19-,21?,30?/m1/s1
• InChIKey: INNXHPLSGCNONN-WSNVNQLLSA-N
• XLogP: 6.77
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(18R)-13-methyl-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,19,21-nonaen-13-yl]piperidine?

The IUPAC name of 1-[(18R)-13-methyl-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,19,21-nonaen-13-yl]piperidine (CID 163703060) is 1-[(18R)-13-methyl-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,19,21-nonaen-13-yl]piperidine.

What is the SMILES notation for 1-[(18R)-13-methyl-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,19,21-nonaen-13-yl]piperidine?

The canonical SMILES for 1-[(18R)-13-methyl-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,19,21-nonaen-13-yl]piperidine is C[P+]1(N2CCCCC2)OC2=C(c3c(ccc4ccccc34)O1)C1C=CC=C[C@@H]1C=C2.

What is the InChIKey of 1-[(18R)-13-methyl-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,19,21-nonaen-13-yl]piperidine?

The InChIKey is INNXHPLSGCNONN-WSNVNQLLSA-N. The full InChI is InChI=1S/C26H27NO2P/c1-30(27-17-7-2-8-18-27)28-23-15-13-19-9-3-5-11-21(19)25(23)26-22-12-6-4-10-20(22)14-16-24(26)29-30/h3-6,9-16,19,21H,2,7-8,17-18H2,1H3/q+1/t19-,21?,30?/m1/s1.

What are the key properties of 1-[(18R)-13-methyl-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,19,21-nonaen-13-yl]piperidine?

1-[(18R)-13-methyl-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,19,21-nonaen-13-yl]piperidine has a molecular weight of 416.48 g/mol, XLogP of 6.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(18R)-13-methyl-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,19,21-nonaen-13-yl]piperidine is sourced from PubChem (CID 163703060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).