1-[5-[2-[5-(3,4-dimethylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3,5-dimethylpyridin-1-ium

C30H34N2+2 — CID 58338513

IUPAC1-[5-[2-[5-(3,4-dimethylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3,5-dimethylpyridin-1-ium
SMILESCc1cc(C)c[n+](CCCC#Cc2ccccc2C#CCCC[n+]2ccc(C)c(C)c2)c1
InChIInChI=1S/C30H34N2/c1-25-21-26(2)23-32(22-25)19-12-6-8-14-30-16-10-9-15-29(30)13-7-5-11-18-31-20-17-27(3)28(4)24-31/h9-10,15-17,20-24H,5-6,11-12,18-19H2,1-4H3/q+2
InChIKeyBTULTSKWOQLJKJ-UHFFFAOYSA-N
MW422.62 g/mol
LogP5.16
Rot. Bonds6

About 1-[5-[2-[5-(3,4-dimethylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3,5-dimethylpyridin-1-ium

1-[5-[2-[5-(3,4-dimethylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3,5-dimethylpyridin-1-ium (PubChem CID 58338513) has the molecular formula C30H34N2+2 and a molecular weight of 422.62 g/mol. Its IUPAC name is 1-[5-[2-[5-(3,4-dimethylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3,5-dimethylpyridin-1-ium.

Molecular Properties

Compound Name1-[5-[2-[5-(3,4-dimethylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3,5-dimethylpyridin-1-ium
PubChem CID58338513
Molecular FormulaC30H34N2+2
Molecular Weight422.62 g/mol
Exact Mass422.27
IUPAC Name1-[5-[2-[5-(3,4-dimethylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3,5-dimethylpyridin-1-ium
SMILESCc1cc(C)c[n+](CCCC#Cc2ccccc2C#CCCC[n+]2ccc(C)c(C)c2)c1
InChIInChI=1S/C30H34N2/c1-25-21-26(2)23-32(22-25)19-12-6-8-14-30-16-10-9-15-29(30)13-7-5-11-18-31-20-17-27(3)28(4)24-31/h9-10,15-17,20-24H,5-6,11-12,18-19H2,1-4H3/q+2
InChIKeyBTULTSKWOQLJKJ-UHFFFAOYSA-N
XLogP5.16
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.62
LogP ≤ 55.16
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethyl-1-octylpyridin-1-ium
CID 69395845
1-[4-(3,4-dimethylpyridin-1-ium-1-yl)butyl]-3,4-dimethylpyridin-1-ium;tetrahydrobromide
CID 174105893
3,4-dimethyl-1-octadecylpyridin-1-ium bromide
CID 86082407
3,4-dimethyl-1-[5-(4-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium
CID 172537315
1,2-bis(oct-1-ynyl)benzene
CID 11087701
1-butyl-3,4-dimethylpyridin-1-ium tetrafluoroborate
CID 87942549
1-[4-(3,5-dimethylpyridin-1-ium-1-yl)butyl]-3,5-dimethylpyridin-1-ium;dihydrobromide
CID 126960257
1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]-3,5-dimethylpyridin-1-ium;dihydrobromide
CID 126960264
1-[2-[2-[2-[2-(3,4-dimethylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3,4-dimethylpyridin-1-ium
CID 24742172
2-[2-(2-hept-1-ynylphenyl)ethynyl]benzonitrile
CID 11077353
1-hept-1-ynyl-2,3-dimethylbenzene
CID 146003227
1-butyl-3,5-dimethylpyridin-1-ium;trihydrobromide
CID 174818728

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-(3,4-dimethylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3,5-dimethylpyridin-1-ium?
The IUPAC name of 1-[5-[2-[5-(3,4-dimethylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3,5-dimethylpyridin-1-ium (CID 58338513) is 1-[5-[2-[5-(3,4-dimethylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3,5-dimethylpyridin-1-ium.
What is the SMILES notation for 1-[5-[2-[5-(3,4-dimethylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3,5-dimethylpyridin-1-ium?
The canonical SMILES for 1-[5-[2-[5-(3,4-dimethylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3,5-dimethylpyridin-1-ium is Cc1cc(C)c[n+](CCCC#Cc2ccccc2C#CCCC[n+]2ccc(C)c(C)c2)c1.
What is the InChIKey of 1-[5-[2-[5-(3,4-dimethylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3,5-dimethylpyridin-1-ium?
The InChIKey is BTULTSKWOQLJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2/c1-25-21-26(2)23-32(22-25)19-12-6-8-14-30-16-10-9-15-29(30)13-7-5-11-18-31-20-17-27(3)28(4)24-31/h9-10,15-17,20-24H,5-6,11-12,18-19H2,1-4H3/q+2.
What are the key properties of 1-[5-[2-[5-(3,4-dimethylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3,5-dimethylpyridin-1-ium?
1-[5-[2-[5-(3,4-dimethylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3,5-dimethylpyridin-1-ium has a molecular weight of 422.62 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[5-(3,4-dimethylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]-3,5-dimethylpyridin-1-ium is sourced from PubChem (CID 58338513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).