2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-N-methyltetradecan-1-amine

C40H83NO2 — CID 123246866

IUPAC2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-N-methyltetradecan-1-amine
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)CN(C)CCCC(C)(CC)OCCC(C)(C)OC
InChIInChI=1S/C40H83NO2/c1-9-12-14-16-18-20-22-24-26-28-31-38(32-29-27-25-23-21-19-17-15-13-10-2)37-41(7)35-30-33-40(6,11-3)43-36-34-39(4,5)42-8/h38H,9-37H2,1-8H3
InChIKeyDLRQNNOLCOOROI-UHFFFAOYSA-N
MW610.11 g/mol
LogP12.94
Rot. Bonds34

About 2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-N-methyltetradecan-1-amine

2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-N-methyltetradecan-1-amine (PubChem CID 123246866) has the molecular formula C40H83NO2 and a molecular weight of 610.11 g/mol. Its IUPAC name is 2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-N-methyltetradecan-1-amine.

Molecular Properties

Compound Name2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-N-methyltetradecan-1-amine
PubChem CID123246866
Molecular FormulaC40H83NO2
Molecular Weight610.11 g/mol
Exact Mass609.64
IUPAC Name2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-N-methyltetradecan-1-amine
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)CN(C)CCCC(C)(CC)OCCC(C)(C)OC
InChIInChI=1S/C40H83NO2/c1-9-12-14-16-18-20-22-24-26-28-31-38(32-29-27-25-23-21-19-17-15-13-10-2)37-41(7)35-30-33-40(6,11-3)43-36-34-39(4,5)42-8/h38H,9-37H2,1-8H3
InChIKeyDLRQNNOLCOOROI-UHFFFAOYSA-N
XLogP12.94
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.11
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-N-methyltetradecan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-N-methyltetradecan-1-amine?
The IUPAC name of 2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-N-methyltetradecan-1-amine (CID 123246866) is 2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-N-methyltetradecan-1-amine.
What is the SMILES notation for 2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-N-methyltetradecan-1-amine?
The canonical SMILES for 2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-N-methyltetradecan-1-amine is CCCCCCCCCCCCC(CCCCCCCCCCCC)CN(C)CCCC(C)(CC)OCCC(C)(C)OC.
What is the InChIKey of 2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-N-methyltetradecan-1-amine?
The InChIKey is DLRQNNOLCOOROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H83NO2/c1-9-12-14-16-18-20-22-24-26-28-31-38(32-29-27-25-23-21-19-17-15-13-10-2)37-41(7)35-30-33-40(6,11-3)43-36-34-39(4,5)42-8/h38H,9-37H2,1-8H3.
What are the key properties of 2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-N-methyltetradecan-1-amine?
2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-N-methyltetradecan-1-amine has a molecular weight of 610.11 g/mol, XLogP of 12.94, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-N-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-N-methyltetradecan-1-amine is sourced from PubChem (CID 123246866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).