N,N-dimethyl-2-octadeca-9,12-dienyl-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine

C44H83NO2 — CID 75152529

IUPACN,N-dimethyl-2-octadeca-9,12-dienyl-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)OC2CC(N(C)C)CC2O1
InChIInChI=1S/C44H83NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(46-42-39-41(45(3)4)40-43(42)47-44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19,21,41-43H,5-12,14,16-18,20,22-40H2,1-4H3
InChIKeyOUGBVZGROCGFSU-UHFFFAOYSA-N
MW658.15 g/mol
LogP14.05
Rot. Bonds33

About N,N-dimethyl-2-octadeca-9,12-dienyl-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine

N,N-dimethyl-2-octadeca-9,12-dienyl-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine (PubChem CID 75152529) has the molecular formula C44H83NO2 and a molecular weight of 658.15 g/mol. Its IUPAC name is N,N-dimethyl-2-octadeca-9,12-dienyl-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine.

Molecular Properties

Compound NameN,N-dimethyl-2-octadeca-9,12-dienyl-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
PubChem CID75152529
Molecular FormulaC44H83NO2
Molecular Weight658.15 g/mol
Exact Mass657.64
IUPAC NameN,N-dimethyl-2-octadeca-9,12-dienyl-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
SMILESCCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)OC2CC(N(C)C)CC2O1
InChIInChI=1S/C44H83NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(46-42-39-41(45(3)4)40-43(42)47-44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19,21,41-43H,5-12,14,16-18,20,22-40H2,1-4H3
InChIKeyOUGBVZGROCGFSU-UHFFFAOYSA-N
XLogP14.05
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.15
LogP ≤ 514.05
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-2-octadeca-9,12-dienyl-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine with MolForge

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Related Compounds

(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
(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
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,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
(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
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
(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
N-methyl-2,2-bis(octadeca-9,12-dienyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
CID 123718462
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
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,7R,8R,8aS)-2-[(9E,10E,13Z)-10-[8-[(3aR,6aS)-5-(dimethylamino)-2-dodecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-yl]octyl]-9-[(Z)-non-3-enylidene]nonadeca-10,13-dienyl]-5-methyl-2-[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,6,7,8,8a-hexahydro-[1,3]dioxolo[4,5-c]azepine-7,8-diol
CID 134491178

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-octadeca-9,12-dienyl-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine?
The IUPAC name of 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) is N,N-dimethyl-2-octadeca-9,12-dienyl-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine.
What is the SMILES notation for N,N-dimethyl-2-octadeca-9,12-dienyl-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine?
The canonical SMILES for N,N-dimethyl-2-octadeca-9,12-dienyl-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)OC2CC(N(C)C)CC2O1.
What is the InChIKey of N,N-dimethyl-2-octadeca-9,12-dienyl-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine?
The InChIKey is OUGBVZGROCGFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H83NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(46-42-39-41(45(3)4)40-43(42)47-44)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19,21,41-43H,5-12,14,16-18,20,22-40H2,1-4H3.
What are the key properties of N,N-dimethyl-2-octadeca-9,12-dienyl-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine?
N,N-dimethyl-2-octadeca-9,12-dienyl-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine has a molecular weight of 658.15 g/mol, XLogP of 14.05, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-octadeca-9,12-dienyl-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine is sourced from PubChem (CID 75152529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).