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

C43H77NO2 — CID 123718462

IUPACN-methyl-2,2-bis(octadeca-9,12-dienyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OC2CC(NC)CC2O1
InChIInChI=1S/C43H77NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(45-41-38-40(44-3)39-42(41)46-43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,40-42,44H,4-11,16-17,22-39H2,1-3H3
InChIKeyJXAVQEHGZMUDNG-UHFFFAOYSA-N
MW640.09 g/mol
LogP13.26
Rot. Bonds31

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

N-methyl-2,2-bis(octadeca-9,12-dienyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine (PubChem CID 123718462) has the molecular formula C43H77NO2 and a molecular weight of 640.09 g/mol. Its IUPAC name is N-methyl-2,2-bis(octadeca-9,12-dienyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine.

Molecular Properties

Compound NameN-methyl-2,2-bis(octadeca-9,12-dienyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
PubChem CID123718462
Molecular FormulaC43H77NO2
Molecular Weight640.09 g/mol
Exact Mass639.60
IUPAC NameN-methyl-2,2-bis(octadeca-9,12-dienyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OC2CC(NC)CC2O1
InChIInChI=1S/C43H77NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(45-41-38-40(44-3)39-42(41)46-43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,40-42,44H,4-11,16-17,22-39H2,1-3H3
InChIKeyJXAVQEHGZMUDNG-UHFFFAOYSA-N
XLogP13.26
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.09
LogP ≤ 513.26
H-Bond Donors ≤ 51
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-methyl-2,2-bis(octadeca-9,12-dienyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine with MolForge

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Related Compounds

(3aS,6aR)-N-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
CID 129287499
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
(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
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
(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
trimethyl-[2-[(9Z,12Z)-octadeca-9,12-dienyl]-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]azanium chloride
CID 140625485
(3aR,5S,7aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-amine
CID 46219400
(3aS,5S,7aR)-N,N-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-amine
CID 46219015
(3aS,6aS)-5-ethyl-2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 123980382
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
2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-one
CID 76686174

Frequently Asked Questions

What is the IUPAC name of N-methyl-2,2-bis(octadeca-9,12-dienyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine?
The IUPAC name of N-methyl-2,2-bis(octadeca-9,12-dienyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine (CID 123718462) is N-methyl-2,2-bis(octadeca-9,12-dienyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine.
What is the SMILES notation for N-methyl-2,2-bis(octadeca-9,12-dienyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine?
The canonical SMILES for N-methyl-2,2-bis(octadeca-9,12-dienyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCC=CCC=CCCCCC)OC2CC(NC)CC2O1.
What is the InChIKey of N-methyl-2,2-bis(octadeca-9,12-dienyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine?
The InChIKey is JXAVQEHGZMUDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H77NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(45-41-38-40(44-3)39-42(41)46-43)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,40-42,44H,4-11,16-17,22-39H2,1-3H3.
What are the key properties of N-methyl-2,2-bis(octadeca-9,12-dienyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine?
N-methyl-2,2-bis(octadeca-9,12-dienyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine has a molecular weight of 640.09 g/mol, XLogP of 13.26, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2,2-bis(octadeca-9,12-dienyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine is sourced from PubChem (CID 123718462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).