N,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphono dihydrogen phosphate

C10H24N2O7P2 — CID 87467213

IUPACN,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphono dihydrogen phosphate
SMILESC=CCNCCCCNCC=C.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C10H20N2.H4O7P2/c1-3-7-11-9-5-6-10-12-8-4-2;1-8(2,3)7-9(4,5)6/h3-4,11-12H,1-2,5-10H2;(H2,1,2,3)(H2,4,5,6)
InChIKeyUSOBFKHDFDOJFR-UHFFFAOYSA-N
MW346.26 g/mol
LogP0.51
Rot. Bonds11

About N,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphono dihydrogen phosphate

N,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphono dihydrogen phosphate (PubChem CID 87467213) has the molecular formula C10H24N2O7P2 and a molecular weight of 346.26 g/mol. Its IUPAC name is N,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphono dihydrogen phosphate.

Molecular Properties

Compound NameN,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphono dihydrogen phosphate
PubChem CID87467213
Molecular FormulaC10H24N2O7P2
Molecular Weight346.26 g/mol
Exact Mass346.11
IUPAC NameN,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphono dihydrogen phosphate
SMILESC=CCNCCCCNCC=C.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C10H20N2.H4O7P2/c1-3-7-11-9-5-6-10-12-8-4-2;1-8(2,3)7-9(4,5)6/h3-4,11-12H,1-2,5-10H2;(H2,1,2,3)(H2,4,5,6)
InChIKeyUSOBFKHDFDOJFR-UHFFFAOYSA-N
XLogP0.51
TPSA148.35 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.26
LogP ≤ 50.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphono dihydrogen phosphate?
The IUPAC name of N,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphono dihydrogen phosphate (CID 87467213) is N,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphono dihydrogen phosphate.
What is the SMILES notation for N,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphono dihydrogen phosphate?
The canonical SMILES for N,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphono dihydrogen phosphate is C=CCNCCCCNCC=C.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of N,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphono dihydrogen phosphate?
The InChIKey is USOBFKHDFDOJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2.H4O7P2/c1-3-7-11-9-5-6-10-12-8-4-2;1-8(2,3)7-9(4,5)6/h3-4,11-12H,1-2,5-10H2;(H2,1,2,3)(H2,4,5,6).
What are the key properties of N,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphono dihydrogen phosphate?
N,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphono dihydrogen phosphate has a molecular weight of 346.26 g/mol, XLogP of 0.51, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(prop-2-enyl)butane-1,4-diamine;phosphono dihydrogen phosphate is sourced from PubChem (CID 87467213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).