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

C43H89NO2 — CID 123531951

IUPACN-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-2-tetradecylhexadecan-1-amine
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CNCCCC(C)(CC)OCCC(C)(C)OC
InChIInChI=1S/C43H89NO2/c1-8-11-13-15-17-19-21-23-25-27-29-31-34-41(35-32-30-28-26-24-22-20-18-16-14-12-9-2)40-44-38-33-36-43(6,10-3)46-39-37-42(4,5)45-7/h41,44H,8-40H2,1-7H3
InChIKeyMSDPUZZWLIKRJV-UHFFFAOYSA-N
MW652.19 g/mol
LogP14.16
Rot. Bonds38

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

N-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-2-tetradecylhexadecan-1-amine (PubChem CID 123531951) has the molecular formula C43H89NO2 and a molecular weight of 652.19 g/mol. Its IUPAC name is N-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-2-tetradecylhexadecan-1-amine.

Molecular Properties

Compound NameN-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-2-tetradecylhexadecan-1-amine
PubChem CID123531951
Molecular FormulaC43H89NO2
Molecular Weight652.19 g/mol
Exact Mass651.69
IUPAC NameN-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-2-tetradecylhexadecan-1-amine
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CNCCCC(C)(CC)OCCC(C)(C)OC
InChIInChI=1S/C43H89NO2/c1-8-11-13-15-17-19-21-23-25-27-29-31-34-41(35-32-30-28-26-24-22-20-18-16-14-12-9-2)40-44-38-33-36-43(6,10-3)46-39-37-42(4,5)45-7/h41,44H,8-40H2,1-7H3
InChIKeyMSDPUZZWLIKRJV-UHFFFAOYSA-N
XLogP14.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.19
LogP ≤ 514.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-2-tetradecylhexadecan-1-amine?
The IUPAC name of N-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-2-tetradecylhexadecan-1-amine (CID 123531951) is N-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-2-tetradecylhexadecan-1-amine.
What is the SMILES notation for N-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-2-tetradecylhexadecan-1-amine?
The canonical SMILES for N-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-2-tetradecylhexadecan-1-amine is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CNCCCC(C)(CC)OCCC(C)(C)OC.
What is the InChIKey of N-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-2-tetradecylhexadecan-1-amine?
The InChIKey is MSDPUZZWLIKRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H89NO2/c1-8-11-13-15-17-19-21-23-25-27-29-31-34-41(35-32-30-28-26-24-22-20-18-16-14-12-9-2)40-44-38-33-36-43(6,10-3)46-39-37-42(4,5)45-7/h41,44H,8-40H2,1-7H3.
What are the key properties of N-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-2-tetradecylhexadecan-1-amine?
N-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-2-tetradecylhexadecan-1-amine has a molecular weight of 652.19 g/mol, XLogP of 14.16, 38 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methoxy-3-methylbutoxy)-4-methylhexyl]-2-tetradecylhexadecan-1-amine is sourced from PubChem (CID 123531951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).