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

C45H81NO3 — CID 76686067

IUPACN,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
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OC2C(C)OC(CN(C)C)C2O1
InChIInChI=1S/C45H81NO3/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48-43-41(3)47-42(40-46(4)5)44(43)49-45)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,41-44H,6-13,18-19,24-40H2,1-5H3
InChIKeyKEAADJCXJZBBQR-UHFFFAOYSA-N
MW684.15 g/mol
LogP13.22
Rot. Bonds32

About 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

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 (PubChem CID 76686067) has the molecular formula C45H81NO3 and a molecular weight of 684.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID76686067
Molecular FormulaC45H81NO3
Molecular Weight684.15 g/mol
Exact Mass683.62
IUPAC NameN,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
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OC2C(C)OC(CN(C)C)C2O1
InChIInChI=1S/C45H81NO3/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48-43-41(3)47-42(40-46(4)5)44(43)49-45)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,41-44H,6-13,18-19,24-40H2,1-5H3
InChIKeyKEAADJCXJZBBQR-UHFFFAOYSA-N
XLogP13.22
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.15
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[6-methyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanamine with MolForge

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Related Compounds

6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 58069491
(3aR,6R,6aR)-6-[(dimethylamino)methyl]-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 71217324
(3aR,6R,6aR)-6-[(dimethylamino)methyl]-2,2-bis(octadeca-9,12-dienyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 123619949
1-[(3aR,4R,6S,6aS)-6-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N,N-dimethylmethanamine;[(3aR,4R,6S,6aS)-6-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methanol;[(3aR,4R,6S,6aS)-6-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl methanesulfonate;ethanol;(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-one;(2R,3S,4R,5S)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol;N-methylmethanamine
CID 158429187
1-[(6S,6aS)-4-methoxy-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-N,N-dimethylmethanamine
CID 67475998
1-[(3aS,5S,7aR)-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-N,N-dimethylmethanamine
CID 71466927
1-[2,2-bis[(9E,12E)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N,N-dimethylmethanamine
CID 45376980
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
(1R,2R,6S,7S)-4,4-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3,5-dioxatricyclo[5.3.0.02,6]decane
CID 58069751
(3aS,6aS)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 58069863
2-[(9Z,12Z)-icosa-9,12-dienyl]-5-methyl-2-[(5Z,8Z,11Z)-octadeca-5,8,11-trienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 58069669
(3aS,5S,6R,7aS)-5,6-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 58069535

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OC2C(C)OC(CN(C)C)C2O1.
What is the InChIKey of 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?
The InChIKey is KEAADJCXJZBBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H81NO3/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48-43-41(3)47-42(40-46(4)5)44(43)49-45)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,41-44H,6-13,18-19,24-40H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 684.15 g/mol, XLogP of 13.22, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 76686067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).