sodium;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;dodecyl sulfate

C18H39N4NaO6S — CID 162137035

IUPACsodium;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;dodecyl sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)[O-].NC(N)=NCCC[C@H](N)C(=O)O.[Na+]
InChIInChI=1S/C12H26O4S.C6H14N4O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;7-4(5(11)12)2-1-3-10-6(8)9;/h2-12H2,1H3,(H,13,14,15);4H,1-3,7H2,(H,11,12)(H4,8,9,10);/q;;+1/p-1/t;4-;/m.0./s1
InChIKeyZJKVCCOXIYOATK-INZIHYEWSA-M
MW462.59 g/mol
LogP-1.16
Rot. Bonds17

About sodium;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;dodecyl sulfate

sodium;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;dodecyl sulfate (PubChem CID 162137035) has the molecular formula C18H39N4NaO6S and a molecular weight of 462.59 g/mol. Its IUPAC name is sodium;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;dodecyl sulfate.

Molecular Properties

Compound Namesodium;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;dodecyl sulfate
PubChem CID162137035
Molecular FormulaC18H39N4NaO6S
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Namesodium;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;dodecyl sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)[O-].NC(N)=NCCC[C@H](N)C(=O)O.[Na+]
InChIInChI=1S/C12H26O4S.C6H14N4O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;7-4(5(11)12)2-1-3-10-6(8)9;/h2-12H2,1H3,(H,13,14,15);4H,1-3,7H2,(H,11,12)(H4,8,9,10);/q;;+1/p-1/t;4-;/m.0./s1
InChIKeyZJKVCCOXIYOATK-INZIHYEWSA-M
XLogP-1.16
TPSA194.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-(diaminomethylideneamino)pentanoic acid;dodecyl phosphate
CID 18950168
2-amino-5-(diaminomethylideneamino)pentanoic acid;tetradecyl phosphate
CID 18950167
(2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2R)-2-aminohexanoic acid
CID 160879747
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;dodecyl dihydrogen phosphate
CID 87477767
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-propylguanidine
CID 87334568
sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;acetate
CID 87670814
sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;chloride
CID 87252256
trisodium;tris((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);phosphate
CID 173326115
2-amino-5-(diaminomethylideneamino)pentanoic acid;ethanol;hydrochloride
CID 174671345
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

Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;dodecyl sulfate?
The IUPAC name of sodium;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;dodecyl sulfate (CID 162137035) is sodium;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;dodecyl sulfate.
What is the SMILES notation for sodium;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;dodecyl sulfate?
The canonical SMILES for sodium;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;dodecyl sulfate is CCCCCCCCCCCCOS(=O)(=O)[O-].NC(N)=NCCC[C@H](N)C(=O)O.[Na+].
What is the InChIKey of sodium;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;dodecyl sulfate?
The InChIKey is ZJKVCCOXIYOATK-INZIHYEWSA-M. The full InChI is InChI=1S/C12H26O4S.C6H14N4O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;7-4(5(11)12)2-1-3-10-6(8)9;/h2-12H2,1H3,(H,13,14,15);4H,1-3,7H2,(H,11,12)(H4,8,9,10);/q;;+1/p-1/t;4-;/m.0./s1.
What are the key properties of sodium;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;dodecyl sulfate?
sodium;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;dodecyl sulfate has a molecular weight of 462.59 g/mol, XLogP of -1.16, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;dodecyl sulfate is sourced from PubChem (CID 162137035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).