[5-[[amino(azaniumyl)methyl]amino]-1-oxo-1-(tetradecylamino)pentan-2-yl]azanium dichloride

C20H47Cl2N5O — CID 175685044

IUPAC[5-[[amino(azaniumyl)methyl]amino]-1-oxo-1-(tetradecylamino)pentan-2-yl]azanium dichloride
SMILESCCCCCCCCCCCCCCNC(=O)C([NH3+])CCCNC(N)[NH3+].[Cl-].[Cl-]
InChIInChI=1S/C20H45N5O.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24-19(26)18(21)15-14-17-25-20(22)23;;/h18,20,25H,2-17,21-23H2,1H3,(H,24,26);2*1H
InChIKeyZVWGWJSAINWCRZ-UHFFFAOYSA-N
MW444.54 g/mol
LogP-4.72
Rot. Bonds19

About [5-[[amino(azaniumyl)methyl]amino]-1-oxo-1-(tetradecylamino)pentan-2-yl]azanium dichloride

[5-[[amino(azaniumyl)methyl]amino]-1-oxo-1-(tetradecylamino)pentan-2-yl]azanium dichloride (PubChem CID 175685044) has the molecular formula C20H47Cl2N5O and a molecular weight of 444.54 g/mol. Its IUPAC name is [5-[[amino(azaniumyl)methyl]amino]-1-oxo-1-(tetradecylamino)pentan-2-yl]azanium dichloride.

Molecular Properties

Compound Name[5-[[amino(azaniumyl)methyl]amino]-1-oxo-1-(tetradecylamino)pentan-2-yl]azanium dichloride
PubChem CID175685044
Molecular FormulaC20H47Cl2N5O
Molecular Weight444.54 g/mol
Exact Mass443.32
IUPAC Name[5-[[amino(azaniumyl)methyl]amino]-1-oxo-1-(tetradecylamino)pentan-2-yl]azanium dichloride
SMILESCCCCCCCCCCCCCCNC(=O)C([NH3+])CCCNC(N)[NH3+].[Cl-].[Cl-]
InChIInChI=1S/C20H45N5O.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24-19(26)18(21)15-14-17-25-20(22)23;;/h18,20,25H,2-17,21-23H2,1H3,(H,24,26);2*1H
InChIKeyZVWGWJSAINWCRZ-UHFFFAOYSA-N
XLogP-4.72
TPSA122.43 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 5-4.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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

[1,5-dioxo-1,5-bis(tetradecylamino)pentan-2-yl]azanium
CID 59935078
2-amino-N-hexylhexanamide
CID 60852762
(2S)-2-amino-N-dodecylhexanamide;hydrochloride
CID 135364190
[1-(dodecylamino)-1-oxo-3-sulfanylpropan-2-yl]azanium
CID 177260076
(2R)-2-amino-N-tetradecylbutanamide
CID 158842614
2,3-diamino-N-octadecylpropanamide
CID 158457421
(2R)-2-amino-3-hydroxy-N-octylpropanamide
CID 82675053
(2R)-2,6-diamino-N-dodecylhexanamide
CID 10663029
(2S)-2,6-diamino-N-hexadecylhexanamide
CID 10595298
(2S)-2-amino-N-[4-(propan-2-ylamino)butyl]hexanamide
CID 167615708
(3S)-3-amino-4-(dodecylamino)-4-oxobutanoic acid
CID 87318913
(2S)-2-amino-3-methyl-N-octadecylpentanamide
CID 58604652

Frequently Asked Questions

What is the IUPAC name of [5-[[amino(azaniumyl)methyl]amino]-1-oxo-1-(tetradecylamino)pentan-2-yl]azanium dichloride?
The IUPAC name of [5-[[amino(azaniumyl)methyl]amino]-1-oxo-1-(tetradecylamino)pentan-2-yl]azanium dichloride (CID 175685044) is [5-[[amino(azaniumyl)methyl]amino]-1-oxo-1-(tetradecylamino)pentan-2-yl]azanium dichloride.
What is the SMILES notation for [5-[[amino(azaniumyl)methyl]amino]-1-oxo-1-(tetradecylamino)pentan-2-yl]azanium dichloride?
The canonical SMILES for [5-[[amino(azaniumyl)methyl]amino]-1-oxo-1-(tetradecylamino)pentan-2-yl]azanium dichloride is CCCCCCCCCCCCCCNC(=O)C([NH3+])CCCNC(N)[NH3+].[Cl-].[Cl-].
What is the InChIKey of [5-[[amino(azaniumyl)methyl]amino]-1-oxo-1-(tetradecylamino)pentan-2-yl]azanium dichloride?
The InChIKey is ZVWGWJSAINWCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H45N5O.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24-19(26)18(21)15-14-17-25-20(22)23;;/h18,20,25H,2-17,21-23H2,1H3,(H,24,26);2*1H.
What are the key properties of [5-[[amino(azaniumyl)methyl]amino]-1-oxo-1-(tetradecylamino)pentan-2-yl]azanium dichloride?
[5-[[amino(azaniumyl)methyl]amino]-1-oxo-1-(tetradecylamino)pentan-2-yl]azanium dichloride has a molecular weight of 444.54 g/mol, XLogP of -4.72, 19 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[amino(azaniumyl)methyl]amino]-1-oxo-1-(tetradecylamino)pentan-2-yl]azanium dichloride is sourced from PubChem (CID 175685044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).