N,N-dimethyl-3-(13-methyloctadec-9-enoxymethyl)dodecan-1-amine

C34H69NO — CID 123245890

IUPACN,N-dimethyl-3-(13-methyloctadec-9-enoxymethyl)dodecan-1-amine
SMILESCCCCCCCCCC(CCN(C)C)COCCCCCCCCC=CCCC(C)CCCCC
InChIInChI=1S/C34H69NO/c1-6-8-10-11-16-20-24-28-34(29-30-35(4)5)32-36-31-25-21-18-15-13-12-14-17-19-23-27-33(3)26-22-9-7-2/h17,19,33-34H,6-16,18,20-32H2,1-5H3
InChIKeyQMUIPXXIILYCQG-UHFFFAOYSA-N
MW507.93 g/mol
LogP11.00
Rot. Bonds29

About N,N-dimethyl-3-(13-methyloctadec-9-enoxymethyl)dodecan-1-amine

N,N-dimethyl-3-(13-methyloctadec-9-enoxymethyl)dodecan-1-amine (PubChem CID 123245890) has the molecular formula C34H69NO and a molecular weight of 507.93 g/mol. Its IUPAC name is N,N-dimethyl-3-(13-methyloctadec-9-enoxymethyl)dodecan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-(13-methyloctadec-9-enoxymethyl)dodecan-1-amine
PubChem CID123245890
Molecular FormulaC34H69NO
Molecular Weight507.93 g/mol
Exact Mass507.54
IUPAC NameN,N-dimethyl-3-(13-methyloctadec-9-enoxymethyl)dodecan-1-amine
SMILESCCCCCCCCCC(CCN(C)C)COCCCCCCCCC=CCCC(C)CCCCC
InChIInChI=1S/C34H69NO/c1-6-8-10-11-16-20-24-28-34(29-30-35(4)5)32-36-31-25-21-18-15-13-12-14-17-19-23-27-33(3)26-22-9-7-2/h17,19,33-34H,6-16,18,20-32H2,1-5H3
InChIKeyQMUIPXXIILYCQG-UHFFFAOYSA-N
XLogP11.00
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.93
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-N,N-dimethylbutan-1-amine
CID 53258873
N,N-dimethyl-2-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]undecan-1-amine
CID 56948528
N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecan-1-amine
CID 56948529
(E)-3-[(11Z,14Z)-2-decylicosa-11,14-dienoxy]-N,N-dimethylprop-2-en-1-amine
CID 58069632
(E)-N,N-dimethyl-3-[(11Z,14Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoxy]prop-2-en-1-amine
CID 58069638
N,N,4-trimethyl-6,7-bis[(9Z,12Z)-octadeca-9,12-dienoxy]heptan-1-amine
CID 58385513
2-[5,5-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]oxolan-3-yl]-N,N-dimethylethanamine
CID 68213351
2-[5,5-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl]oxolan-3-yl]-N,N-dimethylethanamine
CID 68213434
(3R,4S)-1-ethyl-4-methyl-3-[(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl]oxypiperidine
CID 68332507
2-[5,5-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]oxolan-2-yl]-N,N-dimethylethanamine
CID 70802636
1-[5-[(8Z,11Z)-heptadeca-8,11-dienyl]-5-[(9Z,12Z)-octadeca-9,12-dienyl]oxolan-3-yl]-N,N-dimethylmethanamine
CID 70993703
N,N-dimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]butan-1-amine
CID 71467110

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(13-methyloctadec-9-enoxymethyl)dodecan-1-amine?
The IUPAC name of N,N-dimethyl-3-(13-methyloctadec-9-enoxymethyl)dodecan-1-amine (CID 123245890) is N,N-dimethyl-3-(13-methyloctadec-9-enoxymethyl)dodecan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-(13-methyloctadec-9-enoxymethyl)dodecan-1-amine?
The canonical SMILES for N,N-dimethyl-3-(13-methyloctadec-9-enoxymethyl)dodecan-1-amine is CCCCCCCCCC(CCN(C)C)COCCCCCCCCC=CCCC(C)CCCCC.
What is the InChIKey of N,N-dimethyl-3-(13-methyloctadec-9-enoxymethyl)dodecan-1-amine?
The InChIKey is QMUIPXXIILYCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H69NO/c1-6-8-10-11-16-20-24-28-34(29-30-35(4)5)32-36-31-25-21-18-15-13-12-14-17-19-23-27-33(3)26-22-9-7-2/h17,19,33-34H,6-16,18,20-32H2,1-5H3.
What are the key properties of N,N-dimethyl-3-(13-methyloctadec-9-enoxymethyl)dodecan-1-amine?
N,N-dimethyl-3-(13-methyloctadec-9-enoxymethyl)dodecan-1-amine has a molecular weight of 507.93 g/mol, XLogP of 11.00, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(13-methyloctadec-9-enoxymethyl)dodecan-1-amine is sourced from PubChem (CID 123245890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).