N-[[5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-2-yl]methyl]-2-[methoxy(methyl)phosphoryl]oxy-N-methylethanamine

C46H86NO4P — CID 87414139

IUPACN-[[5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-2-yl]methyl]-2-[methoxy(methyl)phosphoryl]oxy-N-methylethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CCC(CN(C)CCOP(C)(=O)OC)O1
InChIInChI=1S/C46H86NO4P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-46(41-38-45(51-46)44-47(3)42-43-50-52(5,48)49-4)40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,45H,6-13,18-19,24-44H2,1-5H3/b16-14-,17-15-,22-20-,23-21-
InChIKeyBHBHAWTUWSQYBZ-ZPPAUJSGSA-N
MW748.17 g/mol
LogP14.73
Rot. Bonds37

About N-[[5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-2-yl]methyl]-2-[methoxy(methyl)phosphoryl]oxy-N-methylethanamine

N-[[5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-2-yl]methyl]-2-[methoxy(methyl)phosphoryl]oxy-N-methylethanamine (PubChem CID 87414139) has the molecular formula C46H86NO4P and a molecular weight of 748.17 g/mol. Its IUPAC name is N-[[5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-2-yl]methyl]-2-[methoxy(methyl)phosphoryl]oxy-N-methylethanamine.

Molecular Properties

Compound NameN-[[5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-2-yl]methyl]-2-[methoxy(methyl)phosphoryl]oxy-N-methylethanamine
PubChem CID87414139
Molecular FormulaC46H86NO4P
Molecular Weight748.17 g/mol
Exact Mass747.63
IUPAC NameN-[[5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-2-yl]methyl]-2-[methoxy(methyl)phosphoryl]oxy-N-methylethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CCC(CN(C)CCOP(C)(=O)OC)O1
InChIInChI=1S/C46H86NO4P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-46(41-38-45(51-46)44-47(3)42-43-50-52(5,48)49-4)40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,45H,6-13,18-19,24-44H2,1-5H3/b16-14-,17-15-,22-20-,23-21-
InChIKeyBHBHAWTUWSQYBZ-ZPPAUJSGSA-N
XLogP14.73
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.17
LogP ≤ 514.73
H-Bond Donors ≤ 50
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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-2-yl]methyl]-2-[methoxy(methyl)phosphoryl]oxy-N-methylethanamine?
The IUPAC name of N-[[5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-2-yl]methyl]-2-[methoxy(methyl)phosphoryl]oxy-N-methylethanamine (CID 87414139) is N-[[5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-2-yl]methyl]-2-[methoxy(methyl)phosphoryl]oxy-N-methylethanamine.
What is the SMILES notation for N-[[5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-2-yl]methyl]-2-[methoxy(methyl)phosphoryl]oxy-N-methylethanamine?
The canonical SMILES for N-[[5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-2-yl]methyl]-2-[methoxy(methyl)phosphoryl]oxy-N-methylethanamine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CCC(CN(C)CCOP(C)(=O)OC)O1.
What is the InChIKey of N-[[5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-2-yl]methyl]-2-[methoxy(methyl)phosphoryl]oxy-N-methylethanamine?
The InChIKey is BHBHAWTUWSQYBZ-ZPPAUJSGSA-N. The full InChI is InChI=1S/C46H86NO4P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-46(41-38-45(51-46)44-47(3)42-43-50-52(5,48)49-4)40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,45H,6-13,18-19,24-44H2,1-5H3/b16-14-,17-15-,22-20-,23-21-.
What are the key properties of N-[[5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-2-yl]methyl]-2-[methoxy(methyl)phosphoryl]oxy-N-methylethanamine?
N-[[5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-2-yl]methyl]-2-[methoxy(methyl)phosphoryl]oxy-N-methylethanamine has a molecular weight of 748.17 g/mol, XLogP of 14.73, 37 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-2-yl]methyl]-2-[methoxy(methyl)phosphoryl]oxy-N-methylethanamine is sourced from PubChem (CID 87414139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).