methane;4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium

C41H58N2+2 — CID 158903666

IUPACmethane;4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium
SMILESC.c1ccc(CCCc2cc[n+](CCCCCCCCCCCC[n+]3ccc(CCCc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C40H54N2.CH4/c1(3-5-7-15-31-41-33-27-39(28-34-41)25-17-23-37-19-11-9-12-20-37)2-4-6-8-16-32-42-35-29-40(30-36-42)26-18-24-38-21-13-10-14-22-38;/h9-14,19-22,27-30,33-36H,1-8,15-18,23-26,31-32H2;1H4/q+2;
InChIKeyMKNFCNHTDDDUJE-UHFFFAOYSA-N
MW578.93 g/mol
LogP9.85
Rot. Bonds21

About methane;4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium

methane;4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium (PubChem CID 158903666) has the molecular formula C41H58N2+2 and a molecular weight of 578.93 g/mol. Its IUPAC name is methane;4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium.

Molecular Properties

Compound Namemethane;4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium
PubChem CID158903666
Molecular FormulaC41H58N2+2
Molecular Weight578.93 g/mol
Exact Mass578.46
IUPAC Namemethane;4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium
SMILESC.c1ccc(CCCc2cc[n+](CCCCCCCCCCCC[n+]3ccc(CCCc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C40H54N2.CH4/c1(3-5-7-15-31-41-33-27-39(28-34-41)25-17-23-37-19-11-9-12-20-37)2-4-6-8-16-32-42-35-29-40(30-36-42)26-18-24-38-21-13-10-14-22-38;/h9-14,19-22,27-30,33-36H,1-8,15-18,23-26,31-32H2;1H4/q+2;
InChIKeyMKNFCNHTDDDUJE-UHFFFAOYSA-N
XLogP9.85
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.93
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze methane;4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium with MolForge

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Related Compounds

methane;1-(3-phenylpropyl)-4-[1-[3-[4-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 158181985
1-docosylpyridin-1-ium;dodecylbenzene
CID 175305615
1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium
CID 132541159
4-[(E)-nonadec-10-enyl]-1-(6-phenylhexyl)pyridin-1-ium
CID 10185609
1-heptyl-4-pentadecylpyridin-1-ium
CID 69392456
4-decyl-1-heptylpyridin-1-ium
CID 69386084
4-hexyl-1-pentylpyridin-1-ium
CID 69396587
1-octadecyl-4-octylpyridin-1-ium
CID 69390260
4-decyl-1-nonadecylpyridin-1-ium
CID 69394028
4-dodecyl-1-pentylpyridin-1-ium
CID 69391900
1-pentadecyl-4-tetradecylpyridin-1-ium
CID 69388055
1-nonyl-4-octylpyridin-1-ium
CID 69390561

Frequently Asked Questions

What is the IUPAC name of methane;4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium?
The IUPAC name of methane;4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium (CID 158903666) is methane;4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium.
What is the SMILES notation for methane;4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium?
The canonical SMILES for methane;4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium is C.c1ccc(CCCc2cc[n+](CCCCCCCCCCCC[n+]3ccc(CCCc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of methane;4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium?
The InChIKey is MKNFCNHTDDDUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N2.CH4/c1(3-5-7-15-31-41-33-27-39(28-34-41)25-17-23-37-19-11-9-12-20-37)2-4-6-8-16-32-42-35-29-40(30-36-42)26-18-24-38-21-13-10-14-22-38;/h9-14,19-22,27-30,33-36H,1-8,15-18,23-26,31-32H2;1H4/q+2;.
What are the key properties of methane;4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium?
methane;4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium has a molecular weight of 578.93 g/mol, XLogP of 9.85, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-(3-phenylpropyl)-1-[12-[4-(3-phenylpropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium is sourced from PubChem (CID 158903666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).