N-methyl-3-trihydroxysilylpropan-1-amine;octadecan-1-amine;N'-octadecyl-N-propylmethanediamine;dihydrochloride

C44H102Cl2N4O3Si — CID 175035811

IUPACN-methyl-3-trihydroxysilylpropan-1-amine;octadecan-1-amine;N'-octadecyl-N-propylmethanediamine;dihydrochloride
SMILESCCCCCCCCCCCCCCCCCCN.CCCCCCCCCCCCCCCCCCNCNCCC.CNCCC[Si](O)(O)O.Cl.Cl
InChIInChI=1S/C22H48N2.C18H39N.C4H13NO3Si.2ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22-23-20-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-5-3-2-4-9(6,7)8;;/h23-24H,3-22H2,1-2H3;2-19H2,1H3;5-8H,2-4H2,1H3;2*1H
InChIKeyXHOHDVIBPPNACR-UHFFFAOYSA-N
MW834.32 g/mol
LogP12.36
Rot. Bonds41

About N-methyl-3-trihydroxysilylpropan-1-amine;octadecan-1-amine;N'-octadecyl-N-propylmethanediamine;dihydrochloride

N-methyl-3-trihydroxysilylpropan-1-amine;octadecan-1-amine;N'-octadecyl-N-propylmethanediamine;dihydrochloride (PubChem CID 175035811) has the molecular formula C44H102Cl2N4O3Si and a molecular weight of 834.32 g/mol. Its IUPAC name is N-methyl-3-trihydroxysilylpropan-1-amine;octadecan-1-amine;N'-octadecyl-N-propylmethanediamine;dihydrochloride.

Molecular Properties

Compound NameN-methyl-3-trihydroxysilylpropan-1-amine;octadecan-1-amine;N'-octadecyl-N-propylmethanediamine;dihydrochloride
PubChem CID175035811
Molecular FormulaC44H102Cl2N4O3Si
Molecular Weight834.32 g/mol
Exact Mass832.71
IUPAC NameN-methyl-3-trihydroxysilylpropan-1-amine;octadecan-1-amine;N'-octadecyl-N-propylmethanediamine;dihydrochloride
SMILESCCCCCCCCCCCCCCCCCCN.CCCCCCCCCCCCCCCCCCNCNCCC.CNCCC[Si](O)(O)O.Cl.Cl
InChIInChI=1S/C22H48N2.C18H39N.C4H13NO3Si.2ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22-23-20-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-5-3-2-4-9(6,7)8;;/h23-24H,3-22H2,1-2H3;2-19H2,1H3;5-8H,2-4H2,1H3;2*1H
InChIKeyXHOHDVIBPPNACR-UHFFFAOYSA-N
XLogP12.36
TPSA122.80 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.32
LogP ≤ 512.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N'-tetradecylbutane-1,4-diamine;hydrochloride
CID 73211859
N'-pentyltridecane-1,13-diamine
CID 174397381
N'-dodecylheptane-1,7-diamine
CID 122537296
heptan-1-amine;N-nonylnonan-1-amine
CID 175163208
hexan-1-amine;N-hexylhexan-1-amine
CID 118077352
N-methyl-12-trihydroxysilyldodecan-1-amine
CID 87686187
N-(2-trihydroxysilylethyl)octan-1-amine
CID 87683408
N'-nonylpropane-1,3-diamine;hydrochloride
CID 170875320
N-(3-trihydroxysilylpropyl)butan-1-amine
CID 87400423
5-aminopentylcarbamic acid;N-methylhexan-1-amine;hydrate
CID 159293872
hydroxylamine;N-methyloctan-1-amine
CID 144676839
N,N'-dioctylmethanediamine
CID 175060876

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-trihydroxysilylpropan-1-amine;octadecan-1-amine;N'-octadecyl-N-propylmethanediamine;dihydrochloride?
The IUPAC name of N-methyl-3-trihydroxysilylpropan-1-amine;octadecan-1-amine;N'-octadecyl-N-propylmethanediamine;dihydrochloride (CID 175035811) is N-methyl-3-trihydroxysilylpropan-1-amine;octadecan-1-amine;N'-octadecyl-N-propylmethanediamine;dihydrochloride.
What is the SMILES notation for N-methyl-3-trihydroxysilylpropan-1-amine;octadecan-1-amine;N'-octadecyl-N-propylmethanediamine;dihydrochloride?
The canonical SMILES for N-methyl-3-trihydroxysilylpropan-1-amine;octadecan-1-amine;N'-octadecyl-N-propylmethanediamine;dihydrochloride is CCCCCCCCCCCCCCCCCCN.CCCCCCCCCCCCCCCCCCNCNCCC.CNCCC[Si](O)(O)O.Cl.Cl.
What is the InChIKey of N-methyl-3-trihydroxysilylpropan-1-amine;octadecan-1-amine;N'-octadecyl-N-propylmethanediamine;dihydrochloride?
The InChIKey is XHOHDVIBPPNACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N2.C18H39N.C4H13NO3Si.2ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22-23-20-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-5-3-2-4-9(6,7)8;;/h23-24H,3-22H2,1-2H3;2-19H2,1H3;5-8H,2-4H2,1H3;2*1H.
What are the key properties of N-methyl-3-trihydroxysilylpropan-1-amine;octadecan-1-amine;N'-octadecyl-N-propylmethanediamine;dihydrochloride?
N-methyl-3-trihydroxysilylpropan-1-amine;octadecan-1-amine;N'-octadecyl-N-propylmethanediamine;dihydrochloride has a molecular weight of 834.32 g/mol, XLogP of 12.36, 41 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-trihydroxysilylpropan-1-amine;octadecan-1-amine;N'-octadecyl-N-propylmethanediamine;dihydrochloride is sourced from PubChem (CID 175035811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).