1,2-dibutylguanidine;phosphoric acid

C9H24N3O4P — CID 166600390

IUPAC1,2-dibutylguanidine;phosphoric acid
SMILESCCCC/N=C(\N)NCCCC.O=P(O)(O)O
InChIInChI=1S/C9H21N3.H3O4P/c1-3-5-7-11-9(10)12-8-6-4-2;1-5(2,3)4/h3-8H2,1-2H3,(H3,10,11,12);(H3,1,2,3,4)
InChIKeyRPMQNVVUCKLKNX-UHFFFAOYSA-N
MW269.28 g/mol
LogP0.56
Rot. Bonds6

About 1,2-dibutylguanidine;phosphoric acid

1,2-dibutylguanidine;phosphoric acid (PubChem CID 166600390) has the molecular formula C9H24N3O4P and a molecular weight of 269.28 g/mol. Its IUPAC name is 1,2-dibutylguanidine;phosphoric acid.

Molecular Properties

Compound Name1,2-dibutylguanidine;phosphoric acid
PubChem CID166600390
Molecular FormulaC9H24N3O4P
Molecular Weight269.28 g/mol
Exact Mass269.15
IUPAC Name1,2-dibutylguanidine;phosphoric acid
SMILESCCCC/N=C(\N)NCCCC.O=P(O)(O)O
InChIInChI=1S/C9H21N3.H3O4P/c1-3-5-7-11-9(10)12-8-6-4-2;1-5(2,3)4/h3-8H2,1-2H3,(H3,10,11,12);(H3,1,2,3,4)
InChIKeyRPMQNVVUCKLKNX-UHFFFAOYSA-N
XLogP0.56
TPSA128.17 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 50.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1,2-dibutylguanidine;nitric acid
CID 161280098
3-[(N'-butylcarbamimidoyl)amino]-N-propylpropanamide
CID 111077863
2-(3-butoxypropyl)-1-butylguanidine
CID 111025789
1-butyl-2-(5,5-dimethylhexyl)guanidine
CID 111101409
1-butyl-2-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111093458
tert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate
CID 111044672
2-butyl-1-[2-(diethylamino)ethyl]guanidine
CID 111022666
1,2-bis(3-butoxypropyl)guanidine
CID 23104027
2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide
CID 111023661
2-(5-methoxypentyl)-1-octylguanidine
CID 111087564
2-butyl-1-[2-(tert-butylamino)ethyl]guanidine;hydroiodide
CID 111803437
1-hexyl-2-(3-methylsulfonylpropyl)guanidine
CID 111067170

Frequently Asked Questions

What is the IUPAC name of 1,2-dibutylguanidine;phosphoric acid?
The IUPAC name of 1,2-dibutylguanidine;phosphoric acid (CID 166600390) is 1,2-dibutylguanidine;phosphoric acid.
What is the SMILES notation for 1,2-dibutylguanidine;phosphoric acid?
The canonical SMILES for 1,2-dibutylguanidine;phosphoric acid is CCCC/N=C(\N)NCCCC.O=P(O)(O)O.
What is the InChIKey of 1,2-dibutylguanidine;phosphoric acid?
The InChIKey is RPMQNVVUCKLKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3.H3O4P/c1-3-5-7-11-9(10)12-8-6-4-2;1-5(2,3)4/h3-8H2,1-2H3,(H3,10,11,12);(H3,1,2,3,4).
What are the key properties of 1,2-dibutylguanidine;phosphoric acid?
1,2-dibutylguanidine;phosphoric acid has a molecular weight of 269.28 g/mol, XLogP of 0.56, 6 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibutylguanidine;phosphoric acid is sourced from PubChem (CID 166600390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).