N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine

C47H91NO — CID 170755329

IUPACN-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine
SMILESCCCCCCCCCCCCCCN(CCCCCCCC(CCCCCCCC)CCCCCCCC)CC1=CCC(C)(OC)C=C1
InChIInChI=1S/C47H91NO/c1-6-9-12-15-18-19-20-21-22-23-28-33-42-48(44-46-38-40-47(4,49-5)41-39-46)43-34-29-24-27-32-37-45(35-30-25-16-13-10-7-2)36-31-26-17-14-11-8-3/h38-40,45H,6-37,41-44H2,1-5H3
InChIKeyMZKPUEBQHNAAOK-UHFFFAOYSA-N
MW686.25 g/mol
LogP15.74
Rot. Bonds38

About N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine

N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine (PubChem CID 170755329) has the molecular formula C47H91NO and a molecular weight of 686.25 g/mol. Its IUPAC name is N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine.

Molecular Properties

Compound NameN-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine
PubChem CID170755329
Molecular FormulaC47H91NO
Molecular Weight686.25 g/mol
Exact Mass685.71
IUPAC NameN-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine
SMILESCCCCCCCCCCCCCCN(CCCCCCCC(CCCCCCCC)CCCCCCCC)CC1=CCC(C)(OC)C=C1
InChIInChI=1S/C47H91NO/c1-6-9-12-15-18-19-20-21-22-23-28-33-42-48(44-46-38-40-47(4,49-5)41-39-46)43-34-29-24-27-32-37-45(35-30-25-16-13-10-7-2)36-31-26-17-14-11-8-3/h38-40,45H,6-37,41-44H2,1-5H3
InChIKeyMZKPUEBQHNAAOK-UHFFFAOYSA-N
XLogP15.74
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.25
LogP ≤ 515.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

(4Z,6E)-7-ethenyl-10-fluoro-6-methoxy-N,4-dimethyl-N-[3-methylidene-2-(2-methylpropyl)pentyl]deca-4,6-dien-1-amine
CID 167113110
4-[(2-Methoxy-7-methylcyclohepta-1,3,5-trien-1-yl)methyl]-1-[2-[4-(3-methylbut-3-enyl)cyclohexylidene]ethyl]azepane
CID 91438768
N-(3,7-dimethyloct-6-enyl)-4-methoxy-N-octylcyclohexa-1,5-dien-1-amine
CID 138518681
(Z,2E)-N-(cyclohexylmethyl)-2-ethylidene-N-hexyl-5-methoxypent-3-en-1-amine
CID 142550079
ethane;1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine
CID 153393904
dimethyl-prop-2-enyl-undecylazanium;(3Z)-2-methoxy-6-methyl-3-propan-2-ylhepta-1,3,5-triene
CID 155712830
(2S,3S)-N-[(3-ethyl-5-methylcyclohexa-1,5-dien-1-yl)methyl]-2-(4-methoxy-6,7-dimethylcyclohepta-1,3,5-trien-1-yl)-N,3-dimethylheptan-1-amine
CID 156140737
ethane;formic acid;N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine
CID 170755328
1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine
CID 153393905

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine?
The IUPAC name of N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine (CID 170755329) is N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine.
What is the SMILES notation for N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine?
The canonical SMILES for N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine is CCCCCCCCCCCCCCN(CCCCCCCC(CCCCCCCC)CCCCCCCC)CC1=CCC(C)(OC)C=C1.
What is the InChIKey of N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine?
The InChIKey is MZKPUEBQHNAAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H91NO/c1-6-9-12-15-18-19-20-21-22-23-28-33-42-48(44-46-38-40-47(4,49-5)41-39-46)43-34-29-24-27-32-37-45(35-30-25-16-13-10-7-2)36-31-26-17-14-11-8-3/h38-40,45H,6-37,41-44H2,1-5H3.
What are the key properties of N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine?
N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine has a molecular weight of 686.25 g/mol, XLogP of 15.74, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-4-methylcyclohexa-1,5-dien-1-yl)methyl]-8-octyl-N-tetradecylhexadecan-1-amine is sourced from PubChem (CID 170755329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).