N'-(3-aminopropyl)propane-1,3-diamine;phosphonomethylphosphonic acid

C12H53N3O36P12 — CID 18373608

IUPACN'-(3-aminopropyl)propane-1,3-diamine;phosphonomethylphosphonic acid
SMILESNCCCNCCCN.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O
InChIInChI=1S/C6H17N3.6CH6O6P2/c7-3-1-5-9-6-2-4-8;6*2-8(3,4)1-9(5,6)7/h9H,1-8H2;6*1H2,(H2,2,3,4)(H2,5,6,7)
InChIKeyIMXXQJHVUVDSLV-UHFFFAOYSA-N
MW1187.23 g/mol
LogP-4.93
Rot. Bonds18

About N'-(3-aminopropyl)propane-1,3-diamine;phosphonomethylphosphonic acid

N'-(3-aminopropyl)propane-1,3-diamine;phosphonomethylphosphonic acid (PubChem CID 18373608) has the molecular formula C12H53N3O36P12 and a molecular weight of 1187.23 g/mol. Its IUPAC name is N'-(3-aminopropyl)propane-1,3-diamine;phosphonomethylphosphonic acid.

Molecular Properties

Compound NameN'-(3-aminopropyl)propane-1,3-diamine;phosphonomethylphosphonic acid
PubChem CID18373608
Molecular FormulaC12H53N3O36P12
Molecular Weight1187.23 g/mol
Exact Mass1186.93
IUPAC NameN'-(3-aminopropyl)propane-1,3-diamine;phosphonomethylphosphonic acid
SMILESNCCCNCCCN.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O
InChIInChI=1S/C6H17N3.6CH6O6P2/c7-3-1-5-9-6-2-4-8;6*2-8(3,4)1-9(5,6)7/h9H,1-8H2;6*1H2,(H2,2,3,4)(H2,5,6,7)
InChIKeyIMXXQJHVUVDSLV-UHFFFAOYSA-N
XLogP-4.93
TPSA754.43 Ų
H-Bond Donors27
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.23
LogP ≤ 5-4.93
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

pentane-1,5-diamine;phosphonomethylphosphonic acid
CID 20502841
N,N'-bis(3-aminopropyl)butane-1,4-diamine;phosphono dihydrogen phosphate
CID 53249534
2-(3-aminopropylamino)ethyl dihydrogen phosphate
CID 54046186
N'-[3-[3-[3-[3-[3-[3-(3-aminopropylamino)propylamino]propylamino]propylamino]propylamino]propylamino]propyl]propane-1,3-diamine
CID 22916506
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;methylphosphonic acid
CID 162177359
N,N'-bis(3-aminopropyl)butane-1,4-diamine;dihydroxy(oxo)titanium
CID 90134017
N'-(3-aminopropyl)butane-1,4-diamine;sulfuric acid
CID 157082496
N'-(2-aminoethyl)-N-(3-aminopropyl)butane-1,4-diamine
CID 118361903
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;N'-[2-(3-aminopropylamino)ethyl]propane-1,3-diamine
CID 23206687
N'-(3-(15N)azanylpropyl)(1,4-13C2)butane-1,4-di(15N2)amine
CID 10845260
N'-(3-aminopropyl)butane-1,4-diamine;N'-(3-aminopropyl)propane-1,3-diamine
CID 87964762
2-(2-aminoethylamino)ethanol;phosphoric acid
CID 88523857

Frequently Asked Questions

What is the IUPAC name of N'-(3-aminopropyl)propane-1,3-diamine;phosphonomethylphosphonic acid?
The IUPAC name of N'-(3-aminopropyl)propane-1,3-diamine;phosphonomethylphosphonic acid (CID 18373608) is N'-(3-aminopropyl)propane-1,3-diamine;phosphonomethylphosphonic acid.
What is the SMILES notation for N'-(3-aminopropyl)propane-1,3-diamine;phosphonomethylphosphonic acid?
The canonical SMILES for N'-(3-aminopropyl)propane-1,3-diamine;phosphonomethylphosphonic acid is NCCCNCCCN.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O.O=P(O)(O)CP(=O)(O)O.
What is the InChIKey of N'-(3-aminopropyl)propane-1,3-diamine;phosphonomethylphosphonic acid?
The InChIKey is IMXXQJHVUVDSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H17N3.6CH6O6P2/c7-3-1-5-9-6-2-4-8;6*2-8(3,4)1-9(5,6)7/h9H,1-8H2;6*1H2,(H2,2,3,4)(H2,5,6,7).
What are the key properties of N'-(3-aminopropyl)propane-1,3-diamine;phosphonomethylphosphonic acid?
N'-(3-aminopropyl)propane-1,3-diamine;phosphonomethylphosphonic acid has a molecular weight of 1187.23 g/mol, XLogP of -4.93, 18 rotatable bonds, 27 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-aminopropyl)propane-1,3-diamine;phosphonomethylphosphonic acid is sourced from PubChem (CID 18373608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).