2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;methanesulfonic acid

C13H32N6O7S — CID 121440262

IUPAC2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(N)=NCCCC(N)C(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/C6H14N4O2.C6H14N2O2.CH4O3S/c7-4(5(11)12)2-1-3-10-6(8)9;7-4-2-1-3-5(8)6(9)10;1-5(2,3)4/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);5H,1-4,7-8H2,(H,9,10);1H3,(H,2,3,4)
InChIKeyCMJWCZPDRCVVMA-UHFFFAOYSA-N
MW416.50 g/mol
LogP-2.52
Rot. Bonds10

About 2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;methanesulfonic acid

2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;methanesulfonic acid (PubChem CID 121440262) has the molecular formula C13H32N6O7S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;methanesulfonic acid.

Molecular Properties

Compound Name2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;methanesulfonic acid
PubChem CID121440262
Molecular FormulaC13H32N6O7S
Molecular Weight416.50 g/mol
Exact Mass416.21
IUPAC Name2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(N)=NCCCC(N)C(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/C6H14N4O2.C6H14N2O2.CH4O3S/c7-4(5(11)12)2-1-3-10-6(8)9;7-4-2-1-3-5(8)6(9)10;1-5(2,3)4/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);5H,1-4,7-8H2,(H,9,10);1H3,(H,2,3,4)
InChIKeyCMJWCZPDRCVVMA-UHFFFAOYSA-N
XLogP-2.52
TPSA271.43 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 5-2.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,5-diaminopentanoic acid
CID 173329365
2-amino-5-(diaminomethylideneamino)pentanoic acid;N'-(3-aminopropyl)butane-1,4-diamine;N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine
CID 173317858
(2R)-2-amino-6-(diaminomethylideneamino)hexanoic acid;sulfuric acid
CID 139024984
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2,4-diaminobutanoic acid
CID 122439105
tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);tris((2S)-2,6-diaminohexanoate);iron(3+)
CID 173057633
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid
CID 21299844
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200
2-amino-5-(diaminomethylideneamino)pentanoic acid;cerium
CID 86698939

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;methanesulfonic acid?
The IUPAC name of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;methanesulfonic acid (CID 121440262) is 2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;methanesulfonic acid.
What is the SMILES notation for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;methanesulfonic acid?
The canonical SMILES for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;methanesulfonic acid is CS(=O)(=O)O.NC(N)=NCCCC(N)C(=O)O.NCCCCC(N)C(=O)O.
What is the InChIKey of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;methanesulfonic acid?
The InChIKey is CMJWCZPDRCVVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N4O2.C6H14N2O2.CH4O3S/c7-4(5(11)12)2-1-3-10-6(8)9;7-4-2-1-3-5(8)6(9)10;1-5(2,3)4/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);5H,1-4,7-8H2,(H,9,10);1H3,(H,2,3,4).
What are the key properties of 2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;methanesulfonic acid?
2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;methanesulfonic acid has a molecular weight of 416.50 g/mol, XLogP of -2.52, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(diaminomethylideneamino)pentanoic acid;2,6-diaminohexanoic acid;methanesulfonic acid is sourced from PubChem (CID 121440262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).