[(2R)-2-amino-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl] hydrogen sulfate

C14H32N4O6S — CID 57076759

IUPAC[(2R)-2-amino-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl] hydrogen sulfate
SMILESCCCCOC(OCCCC)[C@@](N)(CCCN=C(N)N)OS(=O)(=O)O
InChIInChI=1S/C14H32N4O6S/c1-3-5-10-22-12(23-11-6-4-2)14(17,24-25(19,20)21)8-7-9-18-13(15)16/h12H,3-11,17H2,1-2H3,(H4,15,16,18)(H,19,20,21)/t14-/m1/s1
InChIKeyGKUZAGQTMNMELU-CQSZACIVSA-N
MW384.50 g/mol
LogP0.47
Rot. Bonds15

About [(2R)-2-amino-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl] hydrogen sulfate

[(2R)-2-amino-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl] hydrogen sulfate (PubChem CID 57076759) has the molecular formula C14H32N4O6S and a molecular weight of 384.50 g/mol. Its IUPAC name is [(2R)-2-amino-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R)-2-amino-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl] hydrogen sulfate
PubChem CID57076759
Molecular FormulaC14H32N4O6S
Molecular Weight384.50 g/mol
Exact Mass384.20
IUPAC Name[(2R)-2-amino-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl] hydrogen sulfate
SMILESCCCCOC(OCCCC)[C@@](N)(CCCN=C(N)N)OS(=O)(=O)O
InChIInChI=1S/C14H32N4O6S/c1-3-5-10-22-12(23-11-6-4-2)14(17,24-25(19,20)21)8-7-9-18-13(15)16/h12H,3-11,17H2,1-2H3,(H4,15,16,18)(H,19,20,21)/t14-/m1/s1
InChIKeyGKUZAGQTMNMELU-CQSZACIVSA-N
XLogP0.47
TPSA172.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 50.47
H-Bond Donors ≤ 54
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'}, {'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

2-propylguanidine;sulfuric acid
CID 12725939
amino 2-amino-5-(diaminomethylideneamino)-2-propylpentanoate
CID 140586428
2-(1-butoxyethyl)guanidine
CID 144608840
(2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-3-oxoheptanoic acid
CID 175056196
(2S)-2-amino-5-(diaminomethylideneamino)-2-ethylpentanoic acid
CID 144859243
2-[3-[(1R)-1-amino-2-oxopropoxy]propyl]guanidine
CID 118056218
(2R)-2-amino-2-[3-(diaminomethylideneamino)propyl]-4-ethyl-3-oxooctanoic acid
CID 149437110
2-(4-butyloctyl)guanidine
CID 167172231
butyl hydrogen sulfate;hydrazine
CID 88762415
1-(1-butoxyethoxy)butane;bis(carbamothioic S-acid)
CID 87357285
oxalic acid;2-tetradecylguanidine
CID 88685065
2-(4-aminobutyl)guanidine;sulfuric acid
CID 2794990

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl] hydrogen sulfate?
The IUPAC name of [(2R)-2-amino-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl] hydrogen sulfate (CID 57076759) is [(2R)-2-amino-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl] hydrogen sulfate.
What is the SMILES notation for [(2R)-2-amino-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl] hydrogen sulfate?
The canonical SMILES for [(2R)-2-amino-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl] hydrogen sulfate is CCCCOC(OCCCC)[C@@](N)(CCCN=C(N)N)OS(=O)(=O)O.
What is the InChIKey of [(2R)-2-amino-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl] hydrogen sulfate?
The InChIKey is GKUZAGQTMNMELU-CQSZACIVSA-N. The full InChI is InChI=1S/C14H32N4O6S/c1-3-5-10-22-12(23-11-6-4-2)14(17,24-25(19,20)21)8-7-9-18-13(15)16/h12H,3-11,17H2,1-2H3,(H4,15,16,18)(H,19,20,21)/t14-/m1/s1.
What are the key properties of [(2R)-2-amino-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl] hydrogen sulfate?
[(2R)-2-amino-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl] hydrogen sulfate has a molecular weight of 384.50 g/mol, XLogP of 0.47, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-1,1-dibutoxy-5-(diaminomethylideneamino)pentan-2-yl] hydrogen sulfate is sourced from PubChem (CID 57076759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).