acetaldehyde;acetylene;ethenol;methanol;N-methyl-N'-(9-methyltetradecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine

C50H104N2O3 — CID 177193949

IUPACacetaldehyde;acetylene;ethenol;methanol;N-methyl-N'-(9-methyltetradecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine
SMILESC#C.C=CO.CC=O.CCCCCCCCC(CCCCCCCC)CCCCCCCN(CCCCCCCCC(C)CCCCC)CCCNC.CO
InChIInChI=1S/C43H90N2.2C2H4O.C2H2.CH4O/c1-6-9-12-14-20-27-35-43(36-28-21-15-13-10-7-2)37-29-22-18-24-31-40-45(41-32-38-44-5)39-30-23-17-16-19-26-34-42(4)33-25-11-8-3;2*1-2-3;2*1-2/h42-44H,6-41H2,1-5H3;2H,1H3;2-3H,1H2;1-2H;2H,1H3
InChIKeyNHUPWYBYMCDNLD-UHFFFAOYSA-N
MW781.39 g/mol
LogP15.05
Rot. Bonds39

About acetaldehyde;acetylene;ethenol;methanol;N-methyl-N'-(9-methyltetradecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine

acetaldehyde;acetylene;ethenol;methanol;N-methyl-N'-(9-methyltetradecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine (PubChem CID 177193949) has the molecular formula C50H104N2O3 and a molecular weight of 781.39 g/mol. Its IUPAC name is acetaldehyde;acetylene;ethenol;methanol;N-methyl-N'-(9-methyltetradecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine.

Molecular Properties

Compound Nameacetaldehyde;acetylene;ethenol;methanol;N-methyl-N'-(9-methyltetradecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine
PubChem CID177193949
Molecular FormulaC50H104N2O3
Molecular Weight781.39 g/mol
Exact Mass780.80
IUPAC Nameacetaldehyde;acetylene;ethenol;methanol;N-methyl-N'-(9-methyltetradecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine
SMILESC#C.C=CO.CC=O.CCCCCCCCC(CCCCCCCC)CCCCCCCN(CCCCCCCCC(C)CCCCC)CCCNC.CO
InChIInChI=1S/C43H90N2.2C2H4O.C2H2.CH4O/c1-6-9-12-14-20-27-35-43(36-28-21-15-13-10-7-2)37-29-22-18-24-31-40-45(41-32-38-44-5)39-30-23-17-16-19-26-34-42(4)33-25-11-8-3;2*1-2-3;2*1-2/h42-44H,6-41H2,1-5H3;2H,1H3;2-3H,1H2;1-2H;2H,1H3
InChIKeyNHUPWYBYMCDNLD-UHFFFAOYSA-N
XLogP15.05
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.39
LogP ≤ 515.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

formic acid;N-methyl-N'-(8-methylhexadecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine
CID 170756681
formic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol
CID 170755330
acetylene;(Z)-but-2-ene;ethenol;methanol;10-methylheptacosane;octane;undecane
CID 166101118
3-(methylamino)-4-[3-[8-methylhexadecyl(8-octylhexadecyl)amino]propylamino]cyclobut-3-ene-1,2-dione
CID 176570642
2-[octyl(10-pentylpentadecyl)amino]ethanol
CID 170755084
2,2-dimethylpropane;ethene;ethenol;2-[3-[hexadecyl(8-octylhexadecyl)amino]propylamino]-3-methyl-4-methylidenecyclobut-2-en-1-one;methanol;propane
CID 177193972
formic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170756914
4-(dioctylamino)butan-1-ol;2-hexyldecyl formate;2-methyloctyl formate
CID 176691345
3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid
CID 170759347
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 acetaldehyde;acetylene;ethenol;methanol;N-methyl-N'-(9-methyltetradecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine?
The IUPAC name of acetaldehyde;acetylene;ethenol;methanol;N-methyl-N'-(9-methyltetradecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine (CID 177193949) is acetaldehyde;acetylene;ethenol;methanol;N-methyl-N'-(9-methyltetradecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine.
What is the SMILES notation for acetaldehyde;acetylene;ethenol;methanol;N-methyl-N'-(9-methyltetradecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine?
The canonical SMILES for acetaldehyde;acetylene;ethenol;methanol;N-methyl-N'-(9-methyltetradecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine is C#C.C=CO.CC=O.CCCCCCCCC(CCCCCCCC)CCCCCCCN(CCCCCCCCC(C)CCCCC)CCCNC.CO.
What is the InChIKey of acetaldehyde;acetylene;ethenol;methanol;N-methyl-N'-(9-methyltetradecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine?
The InChIKey is NHUPWYBYMCDNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H90N2.2C2H4O.C2H2.CH4O/c1-6-9-12-14-20-27-35-43(36-28-21-15-13-10-7-2)37-29-22-18-24-31-40-45(41-32-38-44-5)39-30-23-17-16-19-26-34-42(4)33-25-11-8-3;2*1-2-3;2*1-2/h42-44H,6-41H2,1-5H3;2H,1H3;2-3H,1H2;1-2H;2H,1H3.
What are the key properties of acetaldehyde;acetylene;ethenol;methanol;N-methyl-N'-(9-methyltetradecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine?
acetaldehyde;acetylene;ethenol;methanol;N-methyl-N'-(9-methyltetradecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine has a molecular weight of 781.39 g/mol, XLogP of 15.05, 39 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;acetylene;ethenol;methanol;N-methyl-N'-(9-methyltetradecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine is sourced from PubChem (CID 177193949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).