N,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;bis(phosphono dihydrogen phosphate)

C12H28N2O14P4 — CID 23653098

IUPACN,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;bis(phosphono dihydrogen phosphate)
SMILESC=C=CCNCCCCNCC=C=C.O=P(O)(O)OP(=O)(O)O.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C12H20N2.2H4O7P2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2;2*1-8(2,3)7-9(4,5)6/h5-6,13-14H,1-2,7-12H2;2*(H2,1,2,3)(H2,4,5,6)
InChIKeyGHZPMIDUFQXHJK-UHFFFAOYSA-N
MW548.25 g/mol
LogP0.00
Rot. Bonds13

About N,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;bis(phosphono dihydrogen phosphate)

N,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;bis(phosphono dihydrogen phosphate) (PubChem CID 23653098) has the molecular formula C12H28N2O14P4 and a molecular weight of 548.25 g/mol. Its IUPAC name is N,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;bis(phosphono dihydrogen phosphate).

Molecular Properties

Compound NameN,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;bis(phosphono dihydrogen phosphate)
PubChem CID23653098
Molecular FormulaC12H28N2O14P4
Molecular Weight548.25 g/mol
Exact Mass548.05
IUPAC NameN,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;bis(phosphono dihydrogen phosphate)
SMILESC=C=CCNCCCCNCC=C=C.O=P(O)(O)OP(=O)(O)O.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C12H20N2.2H4O7P2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2;2*1-8(2,3)7-9(4,5)6/h5-6,13-14H,1-2,7-12H2;2*(H2,1,2,3)(H2,4,5,6)
InChIKeyGHZPMIDUFQXHJK-UHFFFAOYSA-N
XLogP0.00
TPSA272.64 Ų
H-Bond Donors10
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.25
LogP ≤ 50.00
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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(buta-2,3-dienyl)butane-1,4-diamine;bis(phosphono dihydrogen phosphate)?
The IUPAC name of N,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;bis(phosphono dihydrogen phosphate) (CID 23653098) is N,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;bis(phosphono dihydrogen phosphate).
What is the SMILES notation for N,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;bis(phosphono dihydrogen phosphate)?
The canonical SMILES for N,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;bis(phosphono dihydrogen phosphate) is C=C=CCNCCCCNCC=C=C.O=P(O)(O)OP(=O)(O)O.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of N,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;bis(phosphono dihydrogen phosphate)?
The InChIKey is GHZPMIDUFQXHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2.2H4O7P2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2;2*1-8(2,3)7-9(4,5)6/h5-6,13-14H,1-2,7-12H2;2*(H2,1,2,3)(H2,4,5,6).
What are the key properties of N,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;bis(phosphono dihydrogen phosphate)?
N,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;bis(phosphono dihydrogen phosphate) has a molecular weight of 548.25 g/mol, XLogP of 0.00, 13 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(buta-2,3-dienyl)butane-1,4-diamine;bis(phosphono dihydrogen phosphate) is sourced from PubChem (CID 23653098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).