N,N'-bis(3-aminopropyl)butane-1,4-diamine;phosphono dihydrogen phosphate

C10H30N4O7P2 — CID 53249534

IUPACN,N'-bis(3-aminopropyl)butane-1,4-diamine;phosphono dihydrogen phosphate
SMILESNCCCNCCCCNCCCN.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C10H26N4.H4O7P2/c11-5-3-9-13-7-1-2-8-14-10-4-6-12;1-8(2,3)7-9(4,5)6/h13-14H,1-12H2;(H2,1,2,3)(H2,4,5,6)
InChIKeyYSBZEONPBURIRA-UHFFFAOYSA-N
MW380.32 g/mol
LogP-1.17
Rot. Bonds13

About N,N'-bis(3-aminopropyl)butane-1,4-diamine;phosphono dihydrogen phosphate

N,N'-bis(3-aminopropyl)butane-1,4-diamine;phosphono dihydrogen phosphate (PubChem CID 53249534) has the molecular formula C10H30N4O7P2 and a molecular weight of 380.32 g/mol. Its IUPAC name is N,N'-bis(3-aminopropyl)butane-1,4-diamine;phosphono dihydrogen phosphate.

Molecular Properties

Compound NameN,N'-bis(3-aminopropyl)butane-1,4-diamine;phosphono dihydrogen phosphate
PubChem CID53249534
Molecular FormulaC10H30N4O7P2
Molecular Weight380.32 g/mol
Exact Mass380.16
IUPAC NameN,N'-bis(3-aminopropyl)butane-1,4-diamine;phosphono dihydrogen phosphate
SMILESNCCCNCCCCNCCCN.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C10H26N4.H4O7P2/c11-5-3-9-13-7-1-2-8-14-10-4-6-12;1-8(2,3)7-9(4,5)6/h13-14H,1-12H2;(H2,1,2,3)(H2,4,5,6)
InChIKeyYSBZEONPBURIRA-UHFFFAOYSA-N
XLogP-1.17
TPSA200.39 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.32
LogP ≤ 5-1.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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

2-(3-aminopropylamino)ethyl dihydrogen phosphate
CID 54046186
N'-(3-aminopropyl)propane-1,3-diamine;phosphonomethylphosphonic acid
CID 18373608
N'-(2-aminoethyl)-N-(3-aminopropyl)butane-1,4-diamine
CID 118361903
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
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'-(3-aminopropyl)butane-1,4-diamine;methane
CID 175217679
tris(N'-(3-aminopropyl)butane-1,4-diamine);trihydrochloride
CID 173282835
N'-[3-[3-[3-[3-[3-[3-(3-aminopropylamino)propylamino]propylamino]propylamino]propylamino]propylamino]propyl]propane-1,3-diamine
CID 22916506
4-(3-aminopropylamino)butan-1-ol
CID 10725491
acetic acid;N'-(3-aminopropyl)butane-1,4-diamine
CID 173249566

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3-aminopropyl)butane-1,4-diamine;phosphono dihydrogen phosphate?
The IUPAC name of N,N'-bis(3-aminopropyl)butane-1,4-diamine;phosphono dihydrogen phosphate (CID 53249534) is N,N'-bis(3-aminopropyl)butane-1,4-diamine;phosphono dihydrogen phosphate.
What is the SMILES notation for N,N'-bis(3-aminopropyl)butane-1,4-diamine;phosphono dihydrogen phosphate?
The canonical SMILES for N,N'-bis(3-aminopropyl)butane-1,4-diamine;phosphono dihydrogen phosphate is NCCCNCCCCNCCCN.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of N,N'-bis(3-aminopropyl)butane-1,4-diamine;phosphono dihydrogen phosphate?
The InChIKey is YSBZEONPBURIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H26N4.H4O7P2/c11-5-3-9-13-7-1-2-8-14-10-4-6-12;1-8(2,3)7-9(4,5)6/h13-14H,1-12H2;(H2,1,2,3)(H2,4,5,6).
What are the key properties of N,N'-bis(3-aminopropyl)butane-1,4-diamine;phosphono dihydrogen phosphate?
N,N'-bis(3-aminopropyl)butane-1,4-diamine;phosphono dihydrogen phosphate has a molecular weight of 380.32 g/mol, XLogP of -1.17, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3-aminopropyl)butane-1,4-diamine;phosphono dihydrogen phosphate is sourced from PubChem (CID 53249534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).