N-methyl-N-[[2-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pentadecan-1-amine

C29H47N2+ — CID 123413364

IUPACN-methyl-N-[[2-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pentadecan-1-amine
SMILESCCCCCCCCCCCCCCCN(C)Cc1ccccc1C[n+]1ccccc1
InChIInChI=1S/C29H47N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-23-30(2)26-28-21-16-17-22-29(28)27-31-24-19-15-20-25-31/h15-17,19-22,24-25H,3-14,18,23,26-27H2,1-2H3/q+1
InChIKeyBMQFPSDHTURVIV-UHFFFAOYSA-N
MW423.71 g/mol
LogP7.55
Rot. Bonds18

About N-methyl-N-[[2-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pentadecan-1-amine

N-methyl-N-[[2-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pentadecan-1-amine (PubChem CID 123413364) has the molecular formula C29H47N2+ and a molecular weight of 423.71 g/mol. Its IUPAC name is N-methyl-N-[[2-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pentadecan-1-amine.

Molecular Properties

Compound NameN-methyl-N-[[2-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pentadecan-1-amine
PubChem CID123413364
Molecular FormulaC29H47N2+
Molecular Weight423.71 g/mol
Exact Mass423.37
IUPAC NameN-methyl-N-[[2-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pentadecan-1-amine
SMILESCCCCCCCCCCCCCCCN(C)Cc1ccccc1C[n+]1ccccc1
InChIInChI=1S/C29H47N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-23-30(2)26-28-21-16-17-22-29(28)27-31-24-19-15-20-25-31/h15-17,19-22,24-25H,3-14,18,23,26-27H2,1-2H3/q+1
InChIKeyBMQFPSDHTURVIV-UHFFFAOYSA-N
XLogP7.55
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.71
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

[2-[[methyl(pentyl)amino]methyl]phenyl]boronic acid
CID 54970480
N-[[2-[2-(ethylamino)ethyl]phenyl]methyl]-N-methylpentan-1-amine
CID 115463670
2-[2-[heptyl(methyl)amino]ethyl]benzoic acid
CID 104548671
N-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]butan-1-amine
CID 62424027
1,2-diphenylethane-1,2-dione;N-ethyl-N-methylhexan-1-amine
CID 69013221
N-[(2-chloro-3-pyridinyl)methyl]-N-methylpentan-1-amine
CID 62471625
2-methyl-3-[[methyl(pentyl)amino]methyl]aniline
CID 43509178
5-chloro-N-[(2-chlorophenyl)methyl]-N-methylpentan-1-amine
CID 61416820
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpentan-1-amine
CID 54969470
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[2-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pentadecan-1-amine?
The IUPAC name of N-methyl-N-[[2-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pentadecan-1-amine (CID 123413364) is N-methyl-N-[[2-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pentadecan-1-amine.
What is the SMILES notation for N-methyl-N-[[2-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pentadecan-1-amine?
The canonical SMILES for N-methyl-N-[[2-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pentadecan-1-amine is CCCCCCCCCCCCCCCN(C)Cc1ccccc1C[n+]1ccccc1.
What is the InChIKey of N-methyl-N-[[2-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pentadecan-1-amine?
The InChIKey is BMQFPSDHTURVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-23-30(2)26-28-21-16-17-22-29(28)27-31-24-19-15-20-25-31/h15-17,19-22,24-25H,3-14,18,23,26-27H2,1-2H3/q+1.
What are the key properties of N-methyl-N-[[2-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pentadecan-1-amine?
N-methyl-N-[[2-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pentadecan-1-amine has a molecular weight of 423.71 g/mol, XLogP of 7.55, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[2-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pentadecan-1-amine is sourced from PubChem (CID 123413364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).