trisodium;dihydrogen phosphate;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;hydrogen phosphate;hydrochloride

C8H21ClN3Na3O8P2 — CID 174942509

IUPACtrisodium;dihydrogen phosphate;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;hydrogen phosphate;hydrochloride
SMILESCCN=C=NCCCN(C)C.Cl.O=P([O-])(O)O.O=P([O-])([O-])O.[Na+].[Na+].[Na+]
InChIInChI=1S/C8H17N3.ClH.3Na.2H3O4P/c1-4-9-8-10-6-5-7-11(2)3;;;;;2*1-5(2,3)4/h4-7H2,1-3H3;1H;;;;2*(H3,1,2,3,4)/q;;3*+1;;/p-3
InChIKeyAWCQAZNTGNAGDF-UHFFFAOYSA-K
MW453.64 g/mol
LogP-11.19
Rot. Bonds5

About trisodium;dihydrogen phosphate;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;hydrogen phosphate;hydrochloride

trisodium;dihydrogen phosphate;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;hydrogen phosphate;hydrochloride (PubChem CID 174942509) has the molecular formula C8H21ClN3Na3O8P2 and a molecular weight of 453.64 g/mol. Its IUPAC name is trisodium;dihydrogen phosphate;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;hydrogen phosphate;hydrochloride.

Molecular Properties

Compound Nametrisodium;dihydrogen phosphate;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;hydrogen phosphate;hydrochloride
PubChem CID174942509
Molecular FormulaC8H21ClN3Na3O8P2
Molecular Weight453.64 g/mol
Exact Mass453.02
IUPAC Nametrisodium;dihydrogen phosphate;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;hydrogen phosphate;hydrochloride
SMILESCCN=C=NCCCN(C)C.Cl.O=P([O-])(O)O.O=P([O-])([O-])O.[Na+].[Na+].[Na+]
InChIInChI=1S/C8H17N3.ClH.3Na.2H3O4P/c1-4-9-8-10-6-5-7-11(2)3;;;;;2*1-5(2,3)4/h4-7H2,1-3H3;1H;;;;2*(H3,1,2,3,4)/q;;3*+1;;/p-3
InChIKeyAWCQAZNTGNAGDF-UHFFFAOYSA-K
XLogP-11.19
TPSA191.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.64
LogP ≤ 5-11.19
H-Bond Donors ≤ 53
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

azane;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;hydrochloride
CID 174499626
3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;silver;hydrochloride
CID 174929426
3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;propan-2-one
CID 158337348
ethene;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;hydrochloride
CID 87575427
azane;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine
CID 146446789
3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;methylsulfinylmethane
CID 87433592
butan-1-ol;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine
CID 170171084
3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;N-ethyl-N-propan-2-ylpropan-2-amine
CID 86755171
1-chlorotetradecane;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;hydrochloride
CID 174522599
N,N-dimethyl-3-(propyliminomethylideneamino)propan-1-amine
CID 11480685
acetic acid;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethene;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;dihydrochloride
CID 173056526
3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;N'-hydroxybutanediamide
CID 118455345

Frequently Asked Questions

What is the IUPAC name of trisodium;dihydrogen phosphate;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;hydrogen phosphate;hydrochloride?
The IUPAC name of trisodium;dihydrogen phosphate;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;hydrogen phosphate;hydrochloride (CID 174942509) is trisodium;dihydrogen phosphate;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;hydrogen phosphate;hydrochloride.
What is the SMILES notation for trisodium;dihydrogen phosphate;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;hydrogen phosphate;hydrochloride?
The canonical SMILES for trisodium;dihydrogen phosphate;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;hydrogen phosphate;hydrochloride is CCN=C=NCCCN(C)C.Cl.O=P([O-])(O)O.O=P([O-])([O-])O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;dihydrogen phosphate;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;hydrogen phosphate;hydrochloride?
The InChIKey is AWCQAZNTGNAGDF-UHFFFAOYSA-K. The full InChI is InChI=1S/C8H17N3.ClH.3Na.2H3O4P/c1-4-9-8-10-6-5-7-11(2)3;;;;;2*1-5(2,3)4/h4-7H2,1-3H3;1H;;;;2*(H3,1,2,3,4)/q;;3*+1;;/p-3.
What are the key properties of trisodium;dihydrogen phosphate;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;hydrogen phosphate;hydrochloride?
trisodium;dihydrogen phosphate;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;hydrogen phosphate;hydrochloride has a molecular weight of 453.64 g/mol, XLogP of -11.19, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;dihydrogen phosphate;3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine;hydrogen phosphate;hydrochloride is sourced from PubChem (CID 174942509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).