1-(3-ethylheptan-2-yl)-4-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium

C27H44N2+2 — CID 129155561

IUPAC1-(3-ethylheptan-2-yl)-4-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium
SMILESCCCCC(CC)C[n+]1ccc(-c2cc[n+](C(C)C(CC)CCCC)cc2)cc1
InChIInChI=1S/C27H44N2/c1-6-10-12-24(8-3)22-28-18-14-26(15-19-28)27-16-20-29(21-17-27)23(5)25(9-4)13-11-7-2/h14-21,23-25H,6-13,22H2,1-5H3/q+2
InChIKeyMDWRMCPNNPADLP-UHFFFAOYSA-N
MW396.66 g/mol
LogP6.92
Rot. Bonds13

About 1-(3-ethylheptan-2-yl)-4-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium

1-(3-ethylheptan-2-yl)-4-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 129155561) has the molecular formula C27H44N2+2 and a molecular weight of 396.66 g/mol. Its IUPAC name is 1-(3-ethylheptan-2-yl)-4-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-(3-ethylheptan-2-yl)-4-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium
PubChem CID129155561
Molecular FormulaC27H44N2+2
Molecular Weight396.66 g/mol
Exact Mass396.35
IUPAC Name1-(3-ethylheptan-2-yl)-4-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium
SMILESCCCCC(CC)C[n+]1ccc(-c2cc[n+](C(C)C(CC)CCCC)cc2)cc1
InChIInChI=1S/C27H44N2/c1-6-10-12-24(8-3)22-28-18-14-26(15-19-28)27-16-20-29(21-17-27)23(5)25(9-4)13-11-7-2/h14-21,23-25H,6-13,22H2,1-5H3/q+2
InChIKeyMDWRMCPNNPADLP-UHFFFAOYSA-N
XLogP6.92
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(3-ethylheptan-2-yl)-4-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium with MolForge

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Related Compounds

1-(2-ethylhexyl)-N,N-dihexylpyridin-1-ium-4-amine
CID 13306849
1-(2-hexyldecyl)-4-pyridin-1-ium-4-ylpyridin-1-ium dibromide
CID 67241741
1-ethyl-4-(1-octan-3-ylpyridin-1-ium-4-yl)pyridin-1-ium
CID 140856551
[2-cyano-2-[4-[9,9-dibutyl-7-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]xanthen-2-yl]phenyl]ethenylidene]azanide
CID 172857955
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
6-ethyl-2,3-dimethyldecane
CID 57491764
N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylamino)pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-amine
CID 3049393
N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylamino)pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-amine dibromide
CID 3049392
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
2-[4-[9,9-dibutyl-7-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]xanthen-2-yl]phenyl]-2-isocyanoethenimine
CID 166055587
1-butyl-4-phenylpyridin-1-ium
CID 14317875
1-butyl-4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium diperchlorate
CID 71360059

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylheptan-2-yl)-4-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The IUPAC name of 1-(3-ethylheptan-2-yl)-4-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium (CID 129155561) is 1-(3-ethylheptan-2-yl)-4-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium.
What is the SMILES notation for 1-(3-ethylheptan-2-yl)-4-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The canonical SMILES for 1-(3-ethylheptan-2-yl)-4-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium is CCCCC(CC)C[n+]1ccc(-c2cc[n+](C(C)C(CC)CCCC)cc2)cc1.
What is the InChIKey of 1-(3-ethylheptan-2-yl)-4-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is MDWRMCPNNPADLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2/c1-6-10-12-24(8-3)22-28-18-14-26(15-19-28)27-16-20-29(21-17-27)23(5)25(9-4)13-11-7-2/h14-21,23-25H,6-13,22H2,1-5H3/q+2.
What are the key properties of 1-(3-ethylheptan-2-yl)-4-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium?
1-(3-ethylheptan-2-yl)-4-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 396.66 g/mol, XLogP of 6.92, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylheptan-2-yl)-4-[1-(2-ethylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 129155561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).