ethane;methyl-[3-methyl-1-(1-phenylpyridin-1-ium-4-yl)butyl]phosphane

C19H29NP+ — CID 142964930

IUPACethane;methyl-[3-methyl-1-(1-phenylpyridin-1-ium-4-yl)butyl]phosphane
SMILESCC.CPC(CC(C)C)c1cc[n+](-c2ccccc2)cc1
InChIInChI=1S/C17H23NP.C2H6/c1-14(2)13-17(19-3)15-9-11-18(12-10-15)16-7-5-4-6-8-16;1-2/h4-12,14,17,19H,13H2,1-3H3;1-2H3/q+1;
InChIKeyOSBVMAJGEVKXIB-UHFFFAOYSA-N
MW302.42 g/mol
LogP5.39
Rot. Bonds5

About ethane;methyl-[3-methyl-1-(1-phenylpyridin-1-ium-4-yl)butyl]phosphane

ethane;methyl-[3-methyl-1-(1-phenylpyridin-1-ium-4-yl)butyl]phosphane (PubChem CID 142964930) has the molecular formula C19H29NP+ and a molecular weight of 302.42 g/mol. Its IUPAC name is ethane;methyl-[3-methyl-1-(1-phenylpyridin-1-ium-4-yl)butyl]phosphane.

Molecular Properties

Compound Nameethane;methyl-[3-methyl-1-(1-phenylpyridin-1-ium-4-yl)butyl]phosphane
PubChem CID142964930
Molecular FormulaC19H29NP+
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Nameethane;methyl-[3-methyl-1-(1-phenylpyridin-1-ium-4-yl)butyl]phosphane
SMILESCC.CPC(CC(C)C)c1cc[n+](-c2ccccc2)cc1
InChIInChI=1S/C17H23NP.C2H6/c1-14(2)13-17(19-3)15-9-11-18(12-10-15)16-7-5-4-6-8-16;1-2/h4-12,14,17,19H,13H2,1-3H3;1-2H3/q+1;
InChIKeyOSBVMAJGEVKXIB-UHFFFAOYSA-N
XLogP5.39
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.42
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

methyl-[3-methyl-1-(5-methylnaphthalen-1-yl)butyl]phosphane
CID 143952425
4-nonyl-1-phenylpyridin-1-ium
CID 69396166
1-phenyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium
CID 71338558
(1R)-3-methyl-1-phenylbutan-1-amine
CID 2496575
[(1R)-3-methyl-1-phenylbutyl]azanium
CID 2496574
(3-chloro-2,6-dimethylheptan-4-yl)benzene
CID 79298558
4-methyl-1-phenylsulfanylpentan-2-amine
CID 65142507
[(Z,3S)-1-chloro-5-methylhex-1-en-3-yl]benzene
CID 134965285
2,2,5-trimethylhexan-3-ylbenzene
CID 18669937
(6-methyl-4-phenylheptan-2-yl)benzene
CID 174190180
benzhydryl(methyl)phosphane
CID 143530235
1-(1-bromo-4-methylpentan-2-yl)-2-chlorobenzene
CID 79454322

Frequently Asked Questions

What is the IUPAC name of ethane;methyl-[3-methyl-1-(1-phenylpyridin-1-ium-4-yl)butyl]phosphane?
The IUPAC name of ethane;methyl-[3-methyl-1-(1-phenylpyridin-1-ium-4-yl)butyl]phosphane (CID 142964930) is ethane;methyl-[3-methyl-1-(1-phenylpyridin-1-ium-4-yl)butyl]phosphane.
What is the SMILES notation for ethane;methyl-[3-methyl-1-(1-phenylpyridin-1-ium-4-yl)butyl]phosphane?
The canonical SMILES for ethane;methyl-[3-methyl-1-(1-phenylpyridin-1-ium-4-yl)butyl]phosphane is CC.CPC(CC(C)C)c1cc[n+](-c2ccccc2)cc1.
What is the InChIKey of ethane;methyl-[3-methyl-1-(1-phenylpyridin-1-ium-4-yl)butyl]phosphane?
The InChIKey is OSBVMAJGEVKXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NP.C2H6/c1-14(2)13-17(19-3)15-9-11-18(12-10-15)16-7-5-4-6-8-16;1-2/h4-12,14,17,19H,13H2,1-3H3;1-2H3/q+1;.
What are the key properties of ethane;methyl-[3-methyl-1-(1-phenylpyridin-1-ium-4-yl)butyl]phosphane?
ethane;methyl-[3-methyl-1-(1-phenylpyridin-1-ium-4-yl)butyl]phosphane has a molecular weight of 302.42 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl-[3-methyl-1-(1-phenylpyridin-1-ium-4-yl)butyl]phosphane is sourced from PubChem (CID 142964930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).