1-methyl-3,3-bis[(Z)-octadec-9-enyl]azetidine

C40H77N — CID 129069356

IUPAC1-methyl-3,3-bis[(Z)-octadec-9-enyl]azetidine
SMILESCCCCCCCC/C=C\CCCCCCCCC1(CCCCCCCC/C=C\CCCCCCCC)CN(C)C1
InChIInChI=1S/C40H77N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(38-41(3)39-40)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-39H2,1-3H3/b20-18-,21-19-
InChIKeyUUVNGFNZVGWMQF-AUYXYSRISA-N
MW572.06 g/mol
LogP13.77
Rot. Bonds32

About 1-methyl-3,3-bis[(Z)-octadec-9-enyl]azetidine

1-methyl-3,3-bis[(Z)-octadec-9-enyl]azetidine (PubChem CID 129069356) has the molecular formula C40H77N and a molecular weight of 572.06 g/mol. Its IUPAC name is 1-methyl-3,3-bis[(Z)-octadec-9-enyl]azetidine.

Molecular Properties

Compound Name1-methyl-3,3-bis[(Z)-octadec-9-enyl]azetidine
PubChem CID129069356
Molecular FormulaC40H77N
Molecular Weight572.06 g/mol
Exact Mass571.61
IUPAC Name1-methyl-3,3-bis[(Z)-octadec-9-enyl]azetidine
SMILESCCCCCCCC/C=C\CCCCCCCCC1(CCCCCCCC/C=C\CCCCCCCC)CN(C)C1
InChIInChI=1S/C40H77N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(38-41(3)39-40)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-39H2,1-3H3/b20-18-,21-19-
InChIKeyUUVNGFNZVGWMQF-AUYXYSRISA-N
XLogP13.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.06
LogP ≤ 513.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(Z)-hexadec-9-enyl]-1-methyl-3-[(E)-pentadec-9-enyl]azetidine
CID 129083737
2-[3,3-bis[(9Z,12Z)-octadeca-9,12-dienyl]azetidin-1-yl]ethanol;hydrochloride
CID 175960850
N,N-dimethyl-2-[3-[(9Z,12Z)-octadeca-9,12-dienyl]-3-[(Z)-octadec-12-enyl]azetidin-1-yl]ethanamine
CID 129083697
(Z)-heptacos-11-ene
CID 56936074
nonacos-7-ene
CID 71381021
(Z)-triacont-9-ene
CID 57484178
hexacont-21-ene
CID 54293076
pentacos-9-ene
CID 25201650
(Z)-heptadec-8-ene
CID 5352243
(Z)-docos-9-ene
CID 11690102
(E)-hexadec-6-ene
CID 5352260
(E)-nonacos-10-ene
CID 14367300

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,3-bis[(Z)-octadec-9-enyl]azetidine?
The IUPAC name of 1-methyl-3,3-bis[(Z)-octadec-9-enyl]azetidine (CID 129069356) is 1-methyl-3,3-bis[(Z)-octadec-9-enyl]azetidine.
What is the SMILES notation for 1-methyl-3,3-bis[(Z)-octadec-9-enyl]azetidine?
The canonical SMILES for 1-methyl-3,3-bis[(Z)-octadec-9-enyl]azetidine is CCCCCCCC/C=C\CCCCCCCCC1(CCCCCCCC/C=C\CCCCCCCC)CN(C)C1.
What is the InChIKey of 1-methyl-3,3-bis[(Z)-octadec-9-enyl]azetidine?
The InChIKey is UUVNGFNZVGWMQF-AUYXYSRISA-N. The full InChI is InChI=1S/C40H77N/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(38-41(3)39-40)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21H,4-17,22-39H2,1-3H3/b20-18-,21-19-.
What are the key properties of 1-methyl-3,3-bis[(Z)-octadec-9-enyl]azetidine?
1-methyl-3,3-bis[(Z)-octadec-9-enyl]azetidine has a molecular weight of 572.06 g/mol, XLogP of 13.77, 32 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,3-bis[(Z)-octadec-9-enyl]azetidine is sourced from PubChem (CID 129069356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).