butane;[3-[(3-ethenylimidazol-1-ium-1-yl)methyl]-5-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methylphosphane

C23H35N4P+2 — CID 142611553

IUPACbutane;[3-[(3-ethenylimidazol-1-ium-1-yl)methyl]-5-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methylphosphane
SMILESC=Cn1cc[n+](Cc2cc(CP)cc(C[n+]3ccn(CC)c3)c2)c1.CCCC
InChIInChI=1S/C19H25N4P.C4H10/c1-3-20-5-7-22(15-20)12-17-9-18(11-19(10-17)14-24)13-23-8-6-21(4-2)16-23;1-3-4-2/h3,5-11,15-16H,1,4,12-14,24H2,2H3;3-4H2,1-2H3/q+2;
InChIKeyIVQSTMLMAMBWFL-UHFFFAOYSA-N
MW398.54 g/mol
LogP4.26
Rot. Bonds8

About butane;[3-[(3-ethenylimidazol-1-ium-1-yl)methyl]-5-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methylphosphane

butane;[3-[(3-ethenylimidazol-1-ium-1-yl)methyl]-5-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methylphosphane (PubChem CID 142611553) has the molecular formula C23H35N4P+2 and a molecular weight of 398.54 g/mol. Its IUPAC name is butane;[3-[(3-ethenylimidazol-1-ium-1-yl)methyl]-5-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methylphosphane.

Molecular Properties

Compound Namebutane;[3-[(3-ethenylimidazol-1-ium-1-yl)methyl]-5-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methylphosphane
PubChem CID142611553
Molecular FormulaC23H35N4P+2
Molecular Weight398.54 g/mol
Exact Mass398.26
IUPAC Namebutane;[3-[(3-ethenylimidazol-1-ium-1-yl)methyl]-5-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methylphosphane
SMILESC=Cn1cc[n+](Cc2cc(CP)cc(C[n+]3ccn(CC)c3)c2)c1.CCCC
InChIInChI=1S/C19H25N4P.C4H10/c1-3-20-5-7-22(15-20)12-17-9-18(11-19(10-17)14-24)13-23-8-6-21(4-2)16-23;1-3-4-2/h3,5-11,15-16H,1,4,12-14,24H2,2H3;3-4H2,1-2H3/q+2;
InChIKeyIVQSTMLMAMBWFL-UHFFFAOYSA-N
XLogP4.26
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane;[3-[(3-ethenylimidazol-1-ium-1-yl)methyl]-5-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methylphosphane?
The IUPAC name of butane;[3-[(3-ethenylimidazol-1-ium-1-yl)methyl]-5-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methylphosphane (CID 142611553) is butane;[3-[(3-ethenylimidazol-1-ium-1-yl)methyl]-5-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methylphosphane.
What is the SMILES notation for butane;[3-[(3-ethenylimidazol-1-ium-1-yl)methyl]-5-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methylphosphane?
The canonical SMILES for butane;[3-[(3-ethenylimidazol-1-ium-1-yl)methyl]-5-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methylphosphane is C=Cn1cc[n+](Cc2cc(CP)cc(C[n+]3ccn(CC)c3)c2)c1.CCCC.
What is the InChIKey of butane;[3-[(3-ethenylimidazol-1-ium-1-yl)methyl]-5-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methylphosphane?
The InChIKey is IVQSTMLMAMBWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N4P.C4H10/c1-3-20-5-7-22(15-20)12-17-9-18(11-19(10-17)14-24)13-23-8-6-21(4-2)16-23;1-3-4-2/h3,5-11,15-16H,1,4,12-14,24H2,2H3;3-4H2,1-2H3/q+2;.
What are the key properties of butane;[3-[(3-ethenylimidazol-1-ium-1-yl)methyl]-5-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methylphosphane?
butane;[3-[(3-ethenylimidazol-1-ium-1-yl)methyl]-5-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methylphosphane has a molecular weight of 398.54 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;[3-[(3-ethenylimidazol-1-ium-1-yl)methyl]-5-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methylphosphane is sourced from PubChem (CID 142611553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).