N,N-dimethyl-1-[4-(2-methyl-4-octadeca-9,12-dienyl-4-octadec-9-enyl-1,3-dioxetan-2-yl)phenyl]methanamine

C48H83NO2 — CID 76686309

IUPACN,N-dimethyl-1-[4-(2-methyl-4-octadeca-9,12-dienyl-4-octadec-9-enyl-1,3-dioxetan-2-yl)phenyl]methanamine
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCCCCCCCC)OC(C)(c2ccc(CN(C)C)cc2)O1
InChIInChI=1S/C48H83NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42-48(50-47(3,51-48)46-40-38-45(39-41-46)44-49(4)5)43-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,38-41H,6-13,15,17-19,24-37,42-44H2,1-5H3
InChIKeyVYBUGDIFVJOIKF-UHFFFAOYSA-N
MW706.20 g/mol
LogP15.30
Rot. Bonds34

About N,N-dimethyl-1-[4-(2-methyl-4-octadeca-9,12-dienyl-4-octadec-9-enyl-1,3-dioxetan-2-yl)phenyl]methanamine

N,N-dimethyl-1-[4-(2-methyl-4-octadeca-9,12-dienyl-4-octadec-9-enyl-1,3-dioxetan-2-yl)phenyl]methanamine (PubChem CID 76686309) has the molecular formula C48H83NO2 and a molecular weight of 706.20 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-(2-methyl-4-octadeca-9,12-dienyl-4-octadec-9-enyl-1,3-dioxetan-2-yl)phenyl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[4-(2-methyl-4-octadeca-9,12-dienyl-4-octadec-9-enyl-1,3-dioxetan-2-yl)phenyl]methanamine
PubChem CID76686309
Molecular FormulaC48H83NO2
Molecular Weight706.20 g/mol
Exact Mass705.64
IUPAC NameN,N-dimethyl-1-[4-(2-methyl-4-octadeca-9,12-dienyl-4-octadec-9-enyl-1,3-dioxetan-2-yl)phenyl]methanamine
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCCCCCCCC)OC(C)(c2ccc(CN(C)C)cc2)O1
InChIInChI=1S/C48H83NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42-48(50-47(3,51-48)46-40-38-45(39-41-46)44-49(4)5)43-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,38-41H,6-13,15,17-19,24-37,42-44H2,1-5H3
InChIKeyVYBUGDIFVJOIKF-UHFFFAOYSA-N
XLogP15.30
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.20
LogP ≤ 515.30
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'}

Analyze N,N-dimethyl-1-[4-(2-methyl-4-octadeca-9,12-dienyl-4-octadec-9-enyl-1,3-dioxetan-2-yl)phenyl]methanamine with MolForge

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Launch Full Analysis

Related Compounds

1-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxol-4-yl]-N,N-dimethylmethanamine
CID 141261065
1-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylmethanamine
CID 45376980
1-[2,6-bis[(9Z,12Z)-octadeca-9,12-dienoxy]-4-pyridinyl]-N,N-dimethylmethanamine
CID 86296864
2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole;N,N-dimethylmethanamine
CID 143992121
4-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxan-5-yl]-N,N-dimethylbutan-1-amine
CID 76830280
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
2-[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]-N-methyl-N-(pyridin-4-ylmethyl)ethanamine
CID 76686072
N,N-dimethyl-1-[6-methyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanamine
CID 76686067
(3aR,6aS)-N,N-dimethyl-2,2-bis[(9Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
CID 175819685
N,N-dimethyl-2-octadeca-9,12-dienyl-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
CID 75152529

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-(2-methyl-4-octadeca-9,12-dienyl-4-octadec-9-enyl-1,3-dioxetan-2-yl)phenyl]methanamine?
The IUPAC name of N,N-dimethyl-1-[4-(2-methyl-4-octadeca-9,12-dienyl-4-octadec-9-enyl-1,3-dioxetan-2-yl)phenyl]methanamine (CID 76686309) is N,N-dimethyl-1-[4-(2-methyl-4-octadeca-9,12-dienyl-4-octadec-9-enyl-1,3-dioxetan-2-yl)phenyl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[4-(2-methyl-4-octadeca-9,12-dienyl-4-octadec-9-enyl-1,3-dioxetan-2-yl)phenyl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[4-(2-methyl-4-octadeca-9,12-dienyl-4-octadec-9-enyl-1,3-dioxetan-2-yl)phenyl]methanamine is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCCCCCCCC)OC(C)(c2ccc(CN(C)C)cc2)O1.
What is the InChIKey of N,N-dimethyl-1-[4-(2-methyl-4-octadeca-9,12-dienyl-4-octadec-9-enyl-1,3-dioxetan-2-yl)phenyl]methanamine?
The InChIKey is VYBUGDIFVJOIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H83NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42-48(50-47(3,51-48)46-40-38-45(39-41-46)44-49(4)5)43-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,38-41H,6-13,15,17-19,24-37,42-44H2,1-5H3.
What are the key properties of N,N-dimethyl-1-[4-(2-methyl-4-octadeca-9,12-dienyl-4-octadec-9-enyl-1,3-dioxetan-2-yl)phenyl]methanamine?
N,N-dimethyl-1-[4-(2-methyl-4-octadeca-9,12-dienyl-4-octadec-9-enyl-1,3-dioxetan-2-yl)phenyl]methanamine has a molecular weight of 706.20 g/mol, XLogP of 15.30, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[4-(2-methyl-4-octadeca-9,12-dienyl-4-octadec-9-enyl-1,3-dioxetan-2-yl)phenyl]methanamine is sourced from PubChem (CID 76686309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).