1-dihexadecoxyphosphoryl-N-methyl-1-thiophen-3-ylmethanamine

C38H74NO3PS — CID 10372139

IUPAC1-dihexadecoxyphosphoryl-N-methyl-1-thiophen-3-ylmethanamine
SMILESCCCCCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCCCCCC)C(NC)c1ccsc1
InChIInChI=1S/C38H74NO3PS/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-33-41-43(40,38(39-3)37-32-35-44-36-37)42-34-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32,35-36,38-39H,4-31,33-34H2,1-3H3
InChIKeyQRVLAWAJNXLWDI-UHFFFAOYSA-N
MW656.06 g/mol
LogP14.15
Rot. Bonds35

About 1-dihexadecoxyphosphoryl-N-methyl-1-thiophen-3-ylmethanamine

1-dihexadecoxyphosphoryl-N-methyl-1-thiophen-3-ylmethanamine (PubChem CID 10372139) has the molecular formula C38H74NO3PS and a molecular weight of 656.06 g/mol. Its IUPAC name is 1-dihexadecoxyphosphoryl-N-methyl-1-thiophen-3-ylmethanamine.

Molecular Properties

Compound Name1-dihexadecoxyphosphoryl-N-methyl-1-thiophen-3-ylmethanamine
PubChem CID10372139
Molecular FormulaC38H74NO3PS
Molecular Weight656.06 g/mol
Exact Mass655.51
IUPAC Name1-dihexadecoxyphosphoryl-N-methyl-1-thiophen-3-ylmethanamine
SMILESCCCCCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCCCCCC)C(NC)c1ccsc1
InChIInChI=1S/C38H74NO3PS/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-33-41-43(40,38(39-3)37-32-35-44-36-37)42-34-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32,35-36,38-39H,4-31,33-34H2,1-3H3
InChIKeyQRVLAWAJNXLWDI-UHFFFAOYSA-N
XLogP14.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.06
LogP ≤ 514.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[dipentoxyphosphoryl(phenyl)methyl]aniline
CID 100986575
3-dodecan-6-ylthiophene
CID 129156957
3-tetracosan-12-ylthiophene
CID 175257846
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
N-[(R)-dibutoxyphosphoryl(phenyl)methyl]aniline
CID 7370793
butyl dihexyl phosphate
CID 22497695
alumane;trioctyl phosphate
CID 175071420
1-[methyl(octoxy)phosphoryl]oxyoctane
CID 15779
methane;trioctyl phosphate
CID 174464331
potassium tris-decyl phosphate
CID 21118666
diheptyl propyl phosphate
CID 22497721

Frequently Asked Questions

What is the IUPAC name of 1-dihexadecoxyphosphoryl-N-methyl-1-thiophen-3-ylmethanamine?
The IUPAC name of 1-dihexadecoxyphosphoryl-N-methyl-1-thiophen-3-ylmethanamine (CID 10372139) is 1-dihexadecoxyphosphoryl-N-methyl-1-thiophen-3-ylmethanamine.
What is the SMILES notation for 1-dihexadecoxyphosphoryl-N-methyl-1-thiophen-3-ylmethanamine?
The canonical SMILES for 1-dihexadecoxyphosphoryl-N-methyl-1-thiophen-3-ylmethanamine is CCCCCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCCCCCC)C(NC)c1ccsc1.
What is the InChIKey of 1-dihexadecoxyphosphoryl-N-methyl-1-thiophen-3-ylmethanamine?
The InChIKey is QRVLAWAJNXLWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74NO3PS/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-33-41-43(40,38(39-3)37-32-35-44-36-37)42-34-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32,35-36,38-39H,4-31,33-34H2,1-3H3.
What are the key properties of 1-dihexadecoxyphosphoryl-N-methyl-1-thiophen-3-ylmethanamine?
1-dihexadecoxyphosphoryl-N-methyl-1-thiophen-3-ylmethanamine has a molecular weight of 656.06 g/mol, XLogP of 14.15, 35 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dihexadecoxyphosphoryl-N-methyl-1-thiophen-3-ylmethanamine is sourced from PubChem (CID 10372139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).