actinium;(2S)-2-amino-6-[hydroxymethyl-[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride

C9H21AcCl2N3O4 — CID 172971627

IUPACactinium;(2S)-2-amino-6-[hydroxymethyl-[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride
SMILESC/C(=N\O)N(CO)CCCC[C@H](N)C(=O)O.Cl.Cl.[Ac]
InChIInChI=1S/C9H19N3O4.Ac.2ClH/c1-7(11-16)12(6-13)5-3-2-4-8(10)9(14)15;;;/h8,13,16H,2-6,10H2,1H3,(H,14,15);;2*1H/b11-7+;;;/t8-;;;/m0.../s1
InChIKeyLXISUDMQOGIGRL-UUQDHEQPSA-N
MW533.19 g/mol
LogP0.47
Rot. Bonds7

About actinium;(2S)-2-amino-6-[hydroxymethyl-[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride

actinium;(2S)-2-amino-6-[hydroxymethyl-[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride (PubChem CID 172971627) has the molecular formula C9H21AcCl2N3O4 and a molecular weight of 533.19 g/mol. Its IUPAC name is actinium;(2S)-2-amino-6-[hydroxymethyl-[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride.

Molecular Properties

Compound Nameactinium;(2S)-2-amino-6-[hydroxymethyl-[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride
PubChem CID172971627
Molecular FormulaC9H21AcCl2N3O4
Molecular Weight533.19 g/mol
Exact Mass532.12
IUPAC Nameactinium;(2S)-2-amino-6-[hydroxymethyl-[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride
SMILESC/C(=N\O)N(CO)CCCC[C@H](N)C(=O)O.Cl.Cl.[Ac]
InChIInChI=1S/C9H19N3O4.Ac.2ClH/c1-7(11-16)12(6-13)5-3-2-4-8(10)9(14)15;;;/h8,13,16H,2-6,10H2,1H3,(H,14,15);;2*1H/b11-7+;;;/t8-;;;/m0.../s1
InChIKeyLXISUDMQOGIGRL-UUQDHEQPSA-N
XLogP0.47
TPSA119.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.19
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

actinium;2-amino-6-[hydroxy-[N-(hydroxymethyl)-C-methylcarbonimidoyl]amino]hexanoic acid
CID 161424458
(2S)-2-amino-5-[[(E)-N'-hydroxycarbamimidoyl]-methylamino]pentanoic acid;dihydrochloride
CID 24787823
actinium;(2S)-2-amino-6-[[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride
CID 172932438
(2S)-6-[acetyl-[2-(methylamino)ethyl]amino]-2-aminohexanoic acid
CID 135218862
2-amino-6-(dimethylamino)hexanoic acid;ethane
CID 177245948
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
(2S)-2-amino-6-(diethylamino)hexanoic acid
CID 53320301
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
acetic acid;bis(2,6-diaminohexanoic acid);hydrochloride
CID 174780246
(2R)-2-amino-6-hydroxyhexanoic acid
CID 5288041
(2S)-6-[acetyloxy-[(E)-N-acetyloxy-C-methylcarbonimidoyl]amino]-2-aminohexanoic acid
CID 59070643
acetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;hydrochloride
CID 175411630

Frequently Asked Questions

What is the IUPAC name of actinium;(2S)-2-amino-6-[hydroxymethyl-[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride?
The IUPAC name of actinium;(2S)-2-amino-6-[hydroxymethyl-[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride (CID 172971627) is actinium;(2S)-2-amino-6-[hydroxymethyl-[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride.
What is the SMILES notation for actinium;(2S)-2-amino-6-[hydroxymethyl-[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride?
The canonical SMILES for actinium;(2S)-2-amino-6-[hydroxymethyl-[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride is C/C(=N\O)N(CO)CCCC[C@H](N)C(=O)O.Cl.Cl.[Ac].
What is the InChIKey of actinium;(2S)-2-amino-6-[hydroxymethyl-[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride?
The InChIKey is LXISUDMQOGIGRL-UUQDHEQPSA-N. The full InChI is InChI=1S/C9H19N3O4.Ac.2ClH/c1-7(11-16)12(6-13)5-3-2-4-8(10)9(14)15;;;/h8,13,16H,2-6,10H2,1H3,(H,14,15);;2*1H/b11-7+;;;/t8-;;;/m0.../s1.
What are the key properties of actinium;(2S)-2-amino-6-[hydroxymethyl-[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride?
actinium;(2S)-2-amino-6-[hydroxymethyl-[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride has a molecular weight of 533.19 g/mol, XLogP of 0.47, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;(2S)-2-amino-6-[hydroxymethyl-[(E)-N-hydroxy-C-methylcarbonimidoyl]amino]hexanoic acid;dihydrochloride is sourced from PubChem (CID 172971627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).