1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium

C74H74N10+10 — CID 46222003

IUPAC1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESCC[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](CC)cc5)cc4)cc(-[n+]4ccc(-c5cc[n+](-c6cc(C[n+]7ccc(-c8cc[n+](CC)cc8)cc7)cc(C[n+]7ccc(-c8cc[n+](CC)cc8)cc7)c6)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C74H74N10/c1-5-75-29-9-63(10-30-75)67-17-37-79(38-18-67)55-59-49-60(56-80-39-19-68(20-40-80)64-11-31-76(6-2)32-12-64)52-73(51-59)83-45-25-71(26-46-83)72-27-47-84(48-28-72)74-53-61(57-81-41-21-69(22-42-81)65-13-33-77(7-3)34-14-65)50-62(54-74)58-82-43-23-70(24-44-82)66-15-35-78(8-4)36-16-66/h9-54H,5-8,55-58H2,1-4H3/q+10
InChIKeyFHDNKBJFPWIIRQ-UHFFFAOYSA-N
MW1103.48 g/mol
LogP9.15
Rot. Bonds19

About 1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium

1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 46222003) has the molecular formula C74H74N10+10 and a molecular weight of 1103.48 g/mol. Its IUPAC name is 1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
PubChem CID46222003
Molecular FormulaC74H74N10+10
Molecular Weight1103.48 g/mol
Exact Mass1102.60
IUPAC Name1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESCC[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](CC)cc5)cc4)cc(-[n+]4ccc(-c5cc[n+](-c6cc(C[n+]7ccc(-c8cc[n+](CC)cc8)cc7)cc(C[n+]7ccc(-c8cc[n+](CC)cc8)cc7)c6)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C74H74N10/c1-5-75-29-9-63(10-30-75)67-17-37-79(38-18-67)55-59-49-60(56-80-39-19-68(20-40-80)64-11-31-76(6-2)32-12-64)52-73(51-59)83-45-25-71(26-46-83)72-27-47-84(48-28-72)74-53-61(57-81-41-21-69(22-42-81)65-13-33-77(7-3)34-14-65)50-62(54-74)58-82-43-23-70(24-44-82)66-15-35-78(8-4)36-16-66/h9-54H,5-8,55-58H2,1-4H3/q+10
InChIKeyFHDNKBJFPWIIRQ-UHFFFAOYSA-N
XLogP9.15
TPSA38.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.48
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The IUPAC name of 1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium (CID 46222003) is 1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium.
What is the SMILES notation for 1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The canonical SMILES for 1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium is CC[n+]1ccc(-c2cc[n+](Cc3cc(C[n+]4ccc(-c5cc[n+](CC)cc5)cc4)cc(-[n+]4ccc(-c5cc[n+](-c6cc(C[n+]7ccc(-c8cc[n+](CC)cc8)cc7)cc(C[n+]7ccc(-c8cc[n+](CC)cc8)cc7)c6)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of 1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is FHDNKBJFPWIIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H74N10/c1-5-75-29-9-63(10-30-75)67-17-37-79(38-18-67)55-59-49-60(56-80-39-19-68(20-40-80)64-11-31-76(6-2)32-12-64)52-73(51-59)83-45-25-71(26-46-83)72-27-47-84(48-28-72)74-53-61(57-81-41-21-69(22-42-81)65-13-33-77(7-3)34-14-65)50-62(54-74)58-82-43-23-70(24-44-82)66-15-35-78(8-4)36-16-66/h9-54H,5-8,55-58H2,1-4H3/q+10.
What are the key properties of 1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium?
1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 1103.48 g/mol, XLogP of 9.15, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]-4-[1-[3,5-bis[[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 46222003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).