1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylmethanamine

C42H77NO2 — CID 90222132

IUPAC1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylmethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CNC)CO1
InChIInChI=1S/C42H77NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(44-39-41(38-43-3)40-45-42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41,43H,4-11,16-17,22-40H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyYRVWJCMHTAAGPA-QYCRHRGJSA-N
MW628.08 g/mol
LogP12.97
Rot. Bonds32

About 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylmethanamine

1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylmethanamine (PubChem CID 90222132) has the molecular formula C42H77NO2 and a molecular weight of 628.08 g/mol. Its IUPAC name is 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylmethanamine
PubChem CID90222132
Molecular FormulaC42H77NO2
Molecular Weight628.08 g/mol
Exact Mass627.60
IUPAC Name1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylmethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CNC)CO1
InChIInChI=1S/C42H77NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(44-39-41(38-43-3)40-45-42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41,43H,4-11,16-17,22-40H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyYRVWJCMHTAAGPA-QYCRHRGJSA-N
XLogP12.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.08
LogP ≤ 512.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylmethanamine (CID 90222132) is 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylmethanamine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CNC)CO1.
What is the InChIKey of 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylmethanamine?
The InChIKey is YRVWJCMHTAAGPA-QYCRHRGJSA-N. The full InChI is InChI=1S/C42H77NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(44-39-41(38-43-3)40-45-42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41,43H,4-11,16-17,22-40H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.
What are the key properties of 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylmethanamine?
1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylmethanamine has a molecular weight of 628.08 g/mol, XLogP of 12.97, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylmethanamine is sourced from PubChem (CID 90222132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).