N,N-dimethyl-1-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-4-yl]methanamine

C25H47NO2 — CID 156756130

IUPACN,N-dimethyl-1-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-4-yl]methanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1OCCC(CN(C)C)O1
InChIInChI=1S/C25H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-27-22-21-24(28-25)23-26(2)3/h8-9,11-12,24-25H,4-7,10,13-23H2,1-3H3/b9-8-,12-11-
InChIKeyJPDKHZURJQMUMG-MURFETPASA-N
MW393.66 g/mol
LogP6.88
Rot. Bonds17

About N,N-dimethyl-1-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-4-yl]methanamine

N,N-dimethyl-1-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-4-yl]methanamine (PubChem CID 156756130) has the molecular formula C25H47NO2 and a molecular weight of 393.66 g/mol. Its IUPAC name is N,N-dimethyl-1-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-4-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-4-yl]methanamine
PubChem CID156756130
Molecular FormulaC25H47NO2
Molecular Weight393.66 g/mol
Exact Mass393.36
IUPAC NameN,N-dimethyl-1-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-4-yl]methanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1OCCC(CN(C)C)O1
InChIInChI=1S/C25H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-27-22-21-24(28-25)23-26(2)3/h8-9,11-12,24-25H,4-7,10,13-23H2,1-3H3/b9-8-,12-11-
InChIKeyJPDKHZURJQMUMG-MURFETPASA-N
XLogP6.88
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.66
LogP ≤ 56.88
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-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-4-yl]methanamine with MolForge

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Related Compounds

[(2S,4R)-2-[(E)-pentadec-8-enyl]-1,3-dioxolan-4-yl]methanol
CID 125479888
2-nonadec-10-enyloxirane
CID 54194145
2-(35-chloropentatriaconta-12,24-dienyl)-1,3-dioxolane;hexane
CID 68609176
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;2-octadecyloxirane
CID 174419582
2-(3-heptadec-8-enoxypropyl)-1,3-dioxolane
CID 54311506
1-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylmethanamine
CID 45376980
[(2R,4R)-2-[(Z)-heptadec-8-enyl]-1,3-dioxolan-4-yl]methoxy-dihydroxy-sulfanylidene-λ5-phosphane
CID 58758371
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
2-[(4Z,10Z,13Z,16Z)-nonadeca-4,10,13,16-tetraenyl]-1,3-dioxolane
CID 46243153
2-octadec-9-enyloxirane;phosphoric acid
CID 173288867
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-4-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-4-yl]methanamine (CID 156756130) is N,N-dimethyl-1-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-4-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-4-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-4-yl]methanamine is CCCCC/C=C\C/C=C\CCCCCCCCC1OCCC(CN(C)C)O1.
What is the InChIKey of N,N-dimethyl-1-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-4-yl]methanamine?
The InChIKey is JPDKHZURJQMUMG-MURFETPASA-N. The full InChI is InChI=1S/C25H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-27-22-21-24(28-25)23-26(2)3/h8-9,11-12,24-25H,4-7,10,13-23H2,1-3H3/b9-8-,12-11-.
What are the key properties of N,N-dimethyl-1-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-4-yl]methanamine?
N,N-dimethyl-1-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-4-yl]methanamine has a molecular weight of 393.66 g/mol, XLogP of 6.88, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-4-yl]methanamine is sourced from PubChem (CID 156756130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).