1-[4-[3-(1-tert-butylpyridin-1-ium-4-yl)propyl]pyridin-1-ium-1-yl]-9,9-dimethyldecane-2,7-diol;methane

C31H56N2O2+2 — CID 159113758

IUPAC1-[4-[3-(1-tert-butylpyridin-1-ium-4-yl)propyl]pyridin-1-ium-1-yl]-9,9-dimethyldecane-2,7-diol;methane
SMILESC.C.CC(C)(C)CC(O)CCCCC(O)C[n+]1ccc(CCCc2cc[n+](C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H48N2O2.2CH4/c1-28(2,3)22-26(32)12-7-8-13-27(33)23-30-18-14-24(15-19-30)10-9-11-25-16-20-31(21-17-25)29(4,5)6;;/h14-21,26-27,32-33H,7-13,22-23H2,1-6H3;2*1H4/q+2;;
InChIKeyKEUZPGNKAFOJHY-UHFFFAOYSA-N
MW488.80 g/mol
LogP6.18
Rot. Bonds12

About 1-[4-[3-(1-tert-butylpyridin-1-ium-4-yl)propyl]pyridin-1-ium-1-yl]-9,9-dimethyldecane-2,7-diol;methane

1-[4-[3-(1-tert-butylpyridin-1-ium-4-yl)propyl]pyridin-1-ium-1-yl]-9,9-dimethyldecane-2,7-diol;methane (PubChem CID 159113758) has the molecular formula C31H56N2O2+2 and a molecular weight of 488.80 g/mol. Its IUPAC name is 1-[4-[3-(1-tert-butylpyridin-1-ium-4-yl)propyl]pyridin-1-ium-1-yl]-9,9-dimethyldecane-2,7-diol;methane.

Molecular Properties

Compound Name1-[4-[3-(1-tert-butylpyridin-1-ium-4-yl)propyl]pyridin-1-ium-1-yl]-9,9-dimethyldecane-2,7-diol;methane
PubChem CID159113758
Molecular FormulaC31H56N2O2+2
Molecular Weight488.80 g/mol
Exact Mass488.43
IUPAC Name1-[4-[3-(1-tert-butylpyridin-1-ium-4-yl)propyl]pyridin-1-ium-1-yl]-9,9-dimethyldecane-2,7-diol;methane
SMILESC.C.CC(C)(C)CC(O)CCCCC(O)C[n+]1ccc(CCCc2cc[n+](C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H48N2O2.2CH4/c1-28(2,3)22-26(32)12-7-8-13-27(33)23-30-18-14-24(15-19-30)10-9-11-25-16-20-31(21-17-25)29(4,5)6;;/h14-21,26-27,32-33H,7-13,22-23H2,1-6H3;2*1H4/q+2;;
InChIKeyKEUZPGNKAFOJHY-UHFFFAOYSA-N
XLogP6.18
TPSA48.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.80
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-Retinyl-N-retinylidene ethanolamine
CID 11007064
iso-A 2E
CID 87397501
13-[1-(13-Pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecan-1-ol iodide
CID 10842120
(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 49780189
13-[1-[13-[1-(13-Pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol diiodide
CID 70687884
13-(1-Butylpyridin-1-ium-3-yl)tridecan-1-ol iodide
CID 70694115
trans-(1R,2R)-2-(4-pyridin-4-ylpiperidin-1-yl)cyclohexan-1-ol
CID 122181170
[4-Benzyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]methanol
CID 16188295
(E)-7-phenyl-7-(3-pyridyl)-6-hepten-1-ol
CID 13417327
13-Pyridin-3-yltridecan-1-ol
CID 11747857
13-(1-Methylpyridin-1-ium-3-yl)tridecan-1-ol iodide
CID 70696239
3-[1-[12-[4-(3-Hydroxypropyl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]propan-1-ol dichloride
CID 46227070

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(1-tert-butylpyridin-1-ium-4-yl)propyl]pyridin-1-ium-1-yl]-9,9-dimethyldecane-2,7-diol;methane?
The IUPAC name of 1-[4-[3-(1-tert-butylpyridin-1-ium-4-yl)propyl]pyridin-1-ium-1-yl]-9,9-dimethyldecane-2,7-diol;methane (CID 159113758) is 1-[4-[3-(1-tert-butylpyridin-1-ium-4-yl)propyl]pyridin-1-ium-1-yl]-9,9-dimethyldecane-2,7-diol;methane.
What is the SMILES notation for 1-[4-[3-(1-tert-butylpyridin-1-ium-4-yl)propyl]pyridin-1-ium-1-yl]-9,9-dimethyldecane-2,7-diol;methane?
The canonical SMILES for 1-[4-[3-(1-tert-butylpyridin-1-ium-4-yl)propyl]pyridin-1-ium-1-yl]-9,9-dimethyldecane-2,7-diol;methane is C.C.CC(C)(C)CC(O)CCCCC(O)C[n+]1ccc(CCCc2cc[n+](C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-[4-[3-(1-tert-butylpyridin-1-ium-4-yl)propyl]pyridin-1-ium-1-yl]-9,9-dimethyldecane-2,7-diol;methane?
The InChIKey is KEUZPGNKAFOJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N2O2.2CH4/c1-28(2,3)22-26(32)12-7-8-13-27(33)23-30-18-14-24(15-19-30)10-9-11-25-16-20-31(21-17-25)29(4,5)6;;/h14-21,26-27,32-33H,7-13,22-23H2,1-6H3;2*1H4/q+2;;.
What are the key properties of 1-[4-[3-(1-tert-butylpyridin-1-ium-4-yl)propyl]pyridin-1-ium-1-yl]-9,9-dimethyldecane-2,7-diol;methane?
1-[4-[3-(1-tert-butylpyridin-1-ium-4-yl)propyl]pyridin-1-ium-1-yl]-9,9-dimethyldecane-2,7-diol;methane has a molecular weight of 488.80 g/mol, XLogP of 6.18, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(1-tert-butylpyridin-1-ium-4-yl)propyl]pyridin-1-ium-1-yl]-9,9-dimethyldecane-2,7-diol;methane is sourced from PubChem (CID 159113758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).