2-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium

C28H38N2+2 — CID 72721468

IUPAC2-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium
SMILESCc1ccc[n+](CCCCCc2ccccc2CCCCC[n+]2ccccc2C)c1
InChIInChI=1S/C28H38N2/c1-25-14-13-21-29(24-25)20-10-3-5-16-27-18-7-8-19-28(27)17-6-4-11-22-30-23-12-9-15-26(30)2/h7-9,12-15,18-19,21,23-24H,3-6,10-11,16-17,20,22H2,1-2H3/q+2
InChIKeyZXAKHRLLEOHWOZ-UHFFFAOYSA-N
MW402.63 g/mol
LogP5.70
Rot. Bonds12

About 2-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium

2-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium (PubChem CID 72721468) has the molecular formula C28H38N2+2 and a molecular weight of 402.63 g/mol. Its IUPAC name is 2-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium.

Molecular Properties

Compound Name2-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium
PubChem CID72721468
Molecular FormulaC28H38N2+2
Molecular Weight402.63 g/mol
Exact Mass402.30
IUPAC Name2-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium
SMILESCc1ccc[n+](CCCCCc2ccccc2CCCCC[n+]2ccccc2C)c1
InChIInChI=1S/C28H38N2/c1-25-14-13-21-29(24-25)20-10-3-5-16-27-18-7-8-19-28(27)17-6-4-11-22-30-23-12-9-15-26(30)2/h7-9,12-15,18-19,21,23-24H,3-6,10-11,16-17,20,22H2,1-2H3/q+2
InChIKeyZXAKHRLLEOHWOZ-UHFFFAOYSA-N
XLogP5.70
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.63
LogP ≤ 55.70
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 2-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium with MolForge

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Related Compounds

3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide
CID 46890477
2-methyl-1-[8-(2-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 11455659
4-methyl-1-[5-[2-[5-(4-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium
CID 24742848
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
1-[4-[2-(4-pyridin-1-ium-1-ylbutyl)phenyl]butyl]pyridin-1-ium
CID 72721466
3-phenyl-1-[4-[2-[4-(3-phenylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium
CID 72721368
2-methyl-1-[3-(2-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium dibromide
CID 12598864
2-methyl-1-[5-[3-[5-(2-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide
CID 24743189
3-butyl-1-[5-[2-[5-(3-butylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium dibromide
CID 24743015
1,4-bis(4-bromobutyl)benzene;3-methyl-1-[4-[4-[4-(3-methylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium
CID 162166824
1-heptyl-2-methylpyridin-1-ium;methanesulfonate
CID 171569976
1-butyl-3-methylpyridin-1-ium chloride
CID 19876500

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium?
The IUPAC name of 2-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium (CID 72721468) is 2-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium.
What is the SMILES notation for 2-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium?
The canonical SMILES for 2-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium is Cc1ccc[n+](CCCCCc2ccccc2CCCCC[n+]2ccccc2C)c1.
What is the InChIKey of 2-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium?
The InChIKey is ZXAKHRLLEOHWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2/c1-25-14-13-21-29(24-25)20-10-3-5-16-27-18-7-8-19-28(27)17-6-4-11-22-30-23-12-9-15-26(30)2/h7-9,12-15,18-19,21,23-24H,3-6,10-11,16-17,20,22H2,1-2H3/q+2.
What are the key properties of 2-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium?
2-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium has a molecular weight of 402.63 g/mol, XLogP of 5.70, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[5-[2-[5-(3-methylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium is sourced from PubChem (CID 72721468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).