formic acid;N-methyl-N'-(8-methylhexadecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine

C48H100N2O6 — CID 170756681

IUPACformic acid;N-methyl-N'-(8-methylhexadecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine
SMILESCCCCCCCCC(C)CCCCCCCN(CCCCCCCC(CCCCCCCC)CCCCCCCC)CCCNC.O=CO.O=CO.O=CO
InChIInChI=1S/C45H94N2.3CH2O2/c1-6-9-12-15-20-27-35-44(4)36-28-21-18-25-32-41-47(43-34-40-46-5)42-33-26-19-24-31-39-45(37-29-22-16-13-10-7-2)38-30-23-17-14-11-8-3;3*2-1-3/h44-46H,6-43H2,1-5H3;3*1H,(H,2,3)
InChIKeyRZBHBOZWUXVDCL-UHFFFAOYSA-N
MW801.34 g/mol
LogP14.19
Rot. Bonds41

About formic acid;N-methyl-N'-(8-methylhexadecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine

formic acid;N-methyl-N'-(8-methylhexadecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine (PubChem CID 170756681) has the molecular formula C48H100N2O6 and a molecular weight of 801.34 g/mol. Its IUPAC name is formic acid;N-methyl-N'-(8-methylhexadecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine.

Molecular Properties

Compound Nameformic acid;N-methyl-N'-(8-methylhexadecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine
PubChem CID170756681
Molecular FormulaC48H100N2O6
Molecular Weight801.34 g/mol
Exact Mass800.76
IUPAC Nameformic acid;N-methyl-N'-(8-methylhexadecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine
SMILESCCCCCCCCC(C)CCCCCCCN(CCCCCCCC(CCCCCCCC)CCCCCCCC)CCCNC.O=CO.O=CO.O=CO
InChIInChI=1S/C45H94N2.3CH2O2/c1-6-9-12-15-20-27-35-44(4)36-28-21-18-25-32-41-47(43-34-40-46-5)42-33-26-19-24-31-39-45(37-29-22-16-13-10-7-2)38-30-23-17-14-11-8-3;3*2-1-3/h44-46H,6-43H2,1-5H3;3*1H,(H,2,3)
InChIKeyRZBHBOZWUXVDCL-UHFFFAOYSA-N
XLogP14.19
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.34
LogP ≤ 514.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetaldehyde;acetylene;ethenol;methanol;N-methyl-N'-(9-methyltetradecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine
CID 177193949
formic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol
CID 170755330
3-(methylamino)-4-[3-[8-methylhexadecyl(8-octylhexadecyl)amino]propylamino]cyclobut-3-ene-1,2-dione
CID 176570642
formic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170756914
3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid
CID 170759347
2-[octyl(10-pentylpentadecyl)amino]ethanol
CID 170755084
formic acid;8-[2-hydroxyethyl(9-methyltetradecyl)amino]octanal;9-methoxyheptadecane
CID 170754942
4-(dioctylamino)butan-1-ol;2-hexyldecyl formate;2-methyloctyl formate
CID 176691345
formic acid;7-[2-hydroxyethyl(8-octylhexadecyl)amino]heptyl 2-methyloctanoate
CID 176570935
2-[4-dodecylhexadecyl(tetradecyl)amino]ethanol
CID 166893886
N,3-dimethylnonan-1-amine
CID 81019354
13-methyl-24-tetradecyltritetracontane
CID 173071329

Frequently Asked Questions

What is the IUPAC name of formic acid;N-methyl-N'-(8-methylhexadecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine?
The IUPAC name of formic acid;N-methyl-N'-(8-methylhexadecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine (CID 170756681) is formic acid;N-methyl-N'-(8-methylhexadecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine.
What is the SMILES notation for formic acid;N-methyl-N'-(8-methylhexadecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine?
The canonical SMILES for formic acid;N-methyl-N'-(8-methylhexadecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine is CCCCCCCCC(C)CCCCCCCN(CCCCCCCC(CCCCCCCC)CCCCCCCC)CCCNC.O=CO.O=CO.O=CO.
What is the InChIKey of formic acid;N-methyl-N'-(8-methylhexadecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine?
The InChIKey is RZBHBOZWUXVDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H94N2.3CH2O2/c1-6-9-12-15-20-27-35-44(4)36-28-21-18-25-32-41-47(43-34-40-46-5)42-33-26-19-24-31-39-45(37-29-22-16-13-10-7-2)38-30-23-17-14-11-8-3;3*2-1-3/h44-46H,6-43H2,1-5H3;3*1H,(H,2,3).
What are the key properties of formic acid;N-methyl-N'-(8-methylhexadecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine?
formic acid;N-methyl-N'-(8-methylhexadecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine has a molecular weight of 801.34 g/mol, XLogP of 14.19, 41 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-methyl-N'-(8-methylhexadecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine is sourced from PubChem (CID 170756681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).