[19-amino-20-[[4-(3-aminopropylamino)butylamino]methyl]octatriacontan-19-yl]-(2,3-dihydroxypropyl)carbamic acid

C50H105N5O4 — CID 175604623

IUPAC[19-amino-20-[[4-(3-aminopropylamino)butylamino]methyl]octatriacontan-19-yl]-(2,3-dihydroxypropyl)carbamic acid
SMILESCCCCCCCCCCCCCCCCCCC(CNCCCCNCCCN)C(N)(CCCCCCCCCCCCCCCCCC)N(CC(O)CO)C(=O)O
InChIInChI=1S/C50H105N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-47(44-54-42-36-35-41-53-43-37-40-51)50(52,55(49(58)59)45-48(57)46-56)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h47-48,53-54,56-57H,3-46,51-52H2,1-2H3,(H,58,59)
InChIKeyJLSMIEOBPYWJOU-UHFFFAOYSA-N
MW840.42 g/mol
LogP12.20
Rot. Bonds49

About [19-amino-20-[[4-(3-aminopropylamino)butylamino]methyl]octatriacontan-19-yl]-(2,3-dihydroxypropyl)carbamic acid

[19-amino-20-[[4-(3-aminopropylamino)butylamino]methyl]octatriacontan-19-yl]-(2,3-dihydroxypropyl)carbamic acid (PubChem CID 175604623) has the molecular formula C50H105N5O4 and a molecular weight of 840.42 g/mol. Its IUPAC name is [19-amino-20-[[4-(3-aminopropylamino)butylamino]methyl]octatriacontan-19-yl]-(2,3-dihydroxypropyl)carbamic acid.

Molecular Properties

Compound Name[19-amino-20-[[4-(3-aminopropylamino)butylamino]methyl]octatriacontan-19-yl]-(2,3-dihydroxypropyl)carbamic acid
PubChem CID175604623
Molecular FormulaC50H105N5O4
Molecular Weight840.42 g/mol
Exact Mass839.82
IUPAC Name[19-amino-20-[[4-(3-aminopropylamino)butylamino]methyl]octatriacontan-19-yl]-(2,3-dihydroxypropyl)carbamic acid
SMILESCCCCCCCCCCCCCCCCCCC(CNCCCCNCCCN)C(N)(CCCCCCCCCCCCCCCCCC)N(CC(O)CO)C(=O)O
InChIInChI=1S/C50H105N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-47(44-54-42-36-35-41-53-43-37-40-51)50(52,55(49(58)59)45-48(57)46-56)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h47-48,53-54,56-57H,3-46,51-52H2,1-2H3,(H,58,59)
InChIKeyJLSMIEOBPYWJOU-UHFFFAOYSA-N
XLogP12.20
TPSA157.10 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds49
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.42
LogP ≤ 512.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(6-aminohexylamino)-2-hydroxypropyl]-2,2-dimethylundecanoic acid
CID 88520539
1-(6-aminohexylamino)heptadecan-2-ol
CID 71383255
(2S)-3-(dodecylamino)propane-1,2-diol
CID 98095013
(2R)-3-(dodecylamino)propane-1,2-diol
CID 98095014
1-(2-aminoethylamino)-3-(dodecylamino)propan-2-ol
CID 155255098
1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol;dihydrobromide
CID 21332373
1-[2-(2-aminoethylamino)ethylamino]tetradecan-2-ol
CID 20527041
1-[6-(2-hydroxynonylamino)hexylamino]nonan-2-ol;bis(2-hydroxypropanoic acid)
CID 159703654
butanedioic acid;1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol
CID 21332461
(5S)-5-amino-15-(3-aminopropylamino)-1-(hexylamino)pentadecan-6-one
CID 58260284
(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(octadecylamino)hexanamide
CID 11621214
1-[7-(2-hydroxyheptylamino)heptylamino]heptan-2-ol
CID 21332422

Frequently Asked Questions

What is the IUPAC name of [19-amino-20-[[4-(3-aminopropylamino)butylamino]methyl]octatriacontan-19-yl]-(2,3-dihydroxypropyl)carbamic acid?
The IUPAC name of [19-amino-20-[[4-(3-aminopropylamino)butylamino]methyl]octatriacontan-19-yl]-(2,3-dihydroxypropyl)carbamic acid (CID 175604623) is [19-amino-20-[[4-(3-aminopropylamino)butylamino]methyl]octatriacontan-19-yl]-(2,3-dihydroxypropyl)carbamic acid.
What is the SMILES notation for [19-amino-20-[[4-(3-aminopropylamino)butylamino]methyl]octatriacontan-19-yl]-(2,3-dihydroxypropyl)carbamic acid?
The canonical SMILES for [19-amino-20-[[4-(3-aminopropylamino)butylamino]methyl]octatriacontan-19-yl]-(2,3-dihydroxypropyl)carbamic acid is CCCCCCCCCCCCCCCCCCC(CNCCCCNCCCN)C(N)(CCCCCCCCCCCCCCCCCC)N(CC(O)CO)C(=O)O.
What is the InChIKey of [19-amino-20-[[4-(3-aminopropylamino)butylamino]methyl]octatriacontan-19-yl]-(2,3-dihydroxypropyl)carbamic acid?
The InChIKey is JLSMIEOBPYWJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H105N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-47(44-54-42-36-35-41-53-43-37-40-51)50(52,55(49(58)59)45-48(57)46-56)39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h47-48,53-54,56-57H,3-46,51-52H2,1-2H3,(H,58,59).
What are the key properties of [19-amino-20-[[4-(3-aminopropylamino)butylamino]methyl]octatriacontan-19-yl]-(2,3-dihydroxypropyl)carbamic acid?
[19-amino-20-[[4-(3-aminopropylamino)butylamino]methyl]octatriacontan-19-yl]-(2,3-dihydroxypropyl)carbamic acid has a molecular weight of 840.42 g/mol, XLogP of 12.20, 49 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [19-amino-20-[[4-(3-aminopropylamino)butylamino]methyl]octatriacontan-19-yl]-(2,3-dihydroxypropyl)carbamic acid is sourced from PubChem (CID 175604623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).