1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N,N-dimethylmethanamine

C45H81NO2 — CID 67477796

IUPAC1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N,N-dimethylmethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@@H]2CC(CN(C)C)C[C@H]2O1
InChIInChI=1S/C45H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(47-43-39-42(41-46(3)4)40-44(43)48-45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42-44H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t43-,44-/m1/s1
InChIKeyQFTMJZRBQCCDFV-QGFSRGMHSA-N
MW668.15 g/mol
LogP13.85
Rot. Bonds32

About 1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N,N-dimethylmethanamine

1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N,N-dimethylmethanamine (PubChem CID 67477796) has the molecular formula C45H81NO2 and a molecular weight of 668.15 g/mol. Its IUPAC name is 1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N,N-dimethylmethanamine
PubChem CID67477796
Molecular FormulaC45H81NO2
Molecular Weight668.15 g/mol
Exact Mass667.63
IUPAC Name1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N,N-dimethylmethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@@H]2CC(CN(C)C)C[C@H]2O1
InChIInChI=1S/C45H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(47-43-39-42(41-46(3)4)40-44(43)48-45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42-44H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t43-,44-/m1/s1
InChIKeyQFTMJZRBQCCDFV-QGFSRGMHSA-N
XLogP13.85
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.15
LogP ≤ 513.85
H-Bond Donors ≤ 50
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-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N,N-dimethylmethanamine (CID 67477796) is 1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N,N-dimethylmethanamine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)O[C@@H]2CC(CN(C)C)C[C@H]2O1.
What is the InChIKey of 1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N,N-dimethylmethanamine?
The InChIKey is QFTMJZRBQCCDFV-QGFSRGMHSA-N. The full InChI is InChI=1S/C45H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(47-43-39-42(41-46(3)4)40-44(43)48-45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42-44H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t43-,44-/m1/s1.
What are the key properties of 1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N,N-dimethylmethanamine?
1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N,N-dimethylmethanamine has a molecular weight of 668.15 g/mol, XLogP of 13.85, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 67477796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).