bis(diethylamino)-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]-methylphosphanium bromide

C15H33BrN3P — CID 53468322

IUPACbis(diethylamino)-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]-methylphosphanium bromide
SMILESCCN(CC)[P+](C)(/C=C/C=C/N(C)C)N(CC)CC.[Br-]
InChIInChI=1S/C15H33N3P.BrH/c1-8-17(9-2)19(7,18(10-3)11-4)15-13-12-14-16(5)6;/h12-15H,8-11H2,1-7H3;1H/q+1;/p-1/b14-12+,15-13+;
InChIKeyBCOBTNAPMGUIBD-ZUADHLFUSA-M
MW366.33 g/mol
LogP0.74
Rot. Bonds9

About bis(diethylamino)-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]-methylphosphanium bromide

bis(diethylamino)-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]-methylphosphanium bromide (PubChem CID 53468322) has the molecular formula C15H33BrN3P and a molecular weight of 366.33 g/mol. Its IUPAC name is bis(diethylamino)-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]-methylphosphanium bromide.

Molecular Properties

Compound Namebis(diethylamino)-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]-methylphosphanium bromide
PubChem CID53468322
Molecular FormulaC15H33BrN3P
Molecular Weight366.33 g/mol
Exact Mass365.16
IUPAC Namebis(diethylamino)-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]-methylphosphanium bromide
SMILESCCN(CC)[P+](C)(/C=C/C=C/N(C)C)N(CC)CC.[Br-]
InChIInChI=1S/C15H33N3P.BrH/c1-8-17(9-2)19(7,18(10-3)11-4)15-13-12-14-16(5)6;/h12-15H,8-11H2,1-7H3;1H/q+1;/p-1/b14-12+,15-13+;
InChIKeyBCOBTNAPMGUIBD-ZUADHLFUSA-M
XLogP0.74
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1E,3Z,5Z)-N,N-dimethyl-5-propan-2-ylhepta-1,3,5-trien-1-amine
CID 142308871
(1Z)-N,N-dimethylbuta-1,3-dien-1-amine;ethane;propane
CID 143328939
(E)-1-N,1-N,3-N,3-N-tetramethylhept-1-ene-1,3-diamine
CID 121218355
bis(tris(diethylamino)-(dimethylamino)phosphanium);bromide;chloride
CID 158223933
N,N-dimethyloct-1-en-1-amine
CID 54004302
(E)-N,N-dimethylpentadec-1-en-1-amine
CID 22930940
(1E,3Z,5E)-1-butoxy-7-methylocta-1,3,5-triene
CID 88539087
N,N-dimethylethanamine;2-methylpropane
CID 145274023
N,N-dimethyltetradec-1-en-1-amine;propane
CID 173220262
(E)-N,N,3,5,5-pentamethylhex-1-en-1-amine
CID 134933360
(E)-N,N-diethyl-3-methylbut-1-en-1-amine;hydrochloride
CID 155386365
(4S,5Z,7E,9E,11R)-tetradeca-5,7,9-triene-4,11-diol
CID 170250028

Frequently Asked Questions

What is the IUPAC name of bis(diethylamino)-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]-methylphosphanium bromide?
The IUPAC name of bis(diethylamino)-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]-methylphosphanium bromide (CID 53468322) is bis(diethylamino)-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]-methylphosphanium bromide.
What is the SMILES notation for bis(diethylamino)-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]-methylphosphanium bromide?
The canonical SMILES for bis(diethylamino)-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]-methylphosphanium bromide is CCN(CC)[P+](C)(/C=C/C=C/N(C)C)N(CC)CC.[Br-].
What is the InChIKey of bis(diethylamino)-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]-methylphosphanium bromide?
The InChIKey is BCOBTNAPMGUIBD-ZUADHLFUSA-M. The full InChI is InChI=1S/C15H33N3P.BrH/c1-8-17(9-2)19(7,18(10-3)11-4)15-13-12-14-16(5)6;/h12-15H,8-11H2,1-7H3;1H/q+1;/p-1/b14-12+,15-13+;.
What are the key properties of bis(diethylamino)-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]-methylphosphanium bromide?
bis(diethylamino)-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]-methylphosphanium bromide has a molecular weight of 366.33 g/mol, XLogP of 0.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diethylamino)-[(1E,3E)-4-(dimethylamino)buta-1,3-dienyl]-methylphosphanium bromide is sourced from PubChem (CID 53468322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).