1,3-bis(5-bromopent-1-ynyl)benzene;1-[5-[3-(5-pyridin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]pyridin-1-ium

C42H42Br2N2+2 — CID 157076913

IUPAC1,3-bis(5-bromopent-1-ynyl)benzene;1-[5-[3-(5-pyridin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]pyridin-1-ium
SMILESBrCCCC#Cc1cccc(C#CCCCBr)c1.C(#Cc1cccc(C#CCCC[n+]2ccccc2)c1)CCC[n+]1ccccc1
InChIInChI=1S/C26H26N2.C16H16Br2/c1(7-18-27-20-9-3-10-21-27)5-14-25-16-13-17-26(24-25)15-6-2-8-19-28-22-11-4-12-23-28;17-12-5-1-3-8-15-10-7-11-16(14-15)9-4-2-6-13-18/h3-4,9-13,16-17,20-24H,1-2,7-8,18-19H2;7,10-11,14H,1-2,5-6,12-13H2/q+2;
InChIKeyADBPVLXQRMLMRQ-UHFFFAOYSA-N
MW734.62 g/mol
LogP8.67
Rot. Bonds10

About 1,3-bis(5-bromopent-1-ynyl)benzene;1-[5-[3-(5-pyridin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]pyridin-1-ium

1,3-bis(5-bromopent-1-ynyl)benzene;1-[5-[3-(5-pyridin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]pyridin-1-ium (PubChem CID 157076913) has the molecular formula C42H42Br2N2+2 and a molecular weight of 734.62 g/mol. Its IUPAC name is 1,3-bis(5-bromopent-1-ynyl)benzene;1-[5-[3-(5-pyridin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]pyridin-1-ium.

Molecular Properties

Compound Name1,3-bis(5-bromopent-1-ynyl)benzene;1-[5-[3-(5-pyridin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]pyridin-1-ium
PubChem CID157076913
Molecular FormulaC42H42Br2N2+2
Molecular Weight734.62 g/mol
Exact Mass732.17
IUPAC Name1,3-bis(5-bromopent-1-ynyl)benzene;1-[5-[3-(5-pyridin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]pyridin-1-ium
SMILESBrCCCC#Cc1cccc(C#CCCCBr)c1.C(#Cc1cccc(C#CCCC[n+]2ccccc2)c1)CCC[n+]1ccccc1
InChIInChI=1S/C26H26N2.C16H16Br2/c1(7-18-27-20-9-3-10-21-27)5-14-25-16-13-17-26(24-25)15-6-2-8-19-28-22-11-4-12-23-28;17-12-5-1-3-8-15-10-7-11-16(14-15)9-4-2-6-13-18/h3-4,9-13,16-17,20-24H,1-2,7-8,18-19H2;7,10-11,14H,1-2,5-6,12-13H2/q+2;
InChIKeyADBPVLXQRMLMRQ-UHFFFAOYSA-N
XLogP8.67
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.62
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 159525217
1-[5-[3-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium dibromide
CID 24743102
3-[(2R)-1-methylpyrrolidin-2-yl]-1-[5-[3-[5-[3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium
CID 59243246
1-[5-[3-(5-isoquinolin-2-ium-2-ylpent-1-ynyl)-5-(5-quinolin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]quinolin-1-ium tribromide
CID 46851523
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CID 170465696
3-hex-1-ynylbenzonitrile
CID 86099197
1-bromo-3-hex-1-ynylbenzene
CID 101374896
5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene
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CID 170465742
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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(5-bromopent-1-ynyl)benzene;1-[5-[3-(5-pyridin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]pyridin-1-ium?
The IUPAC name of 1,3-bis(5-bromopent-1-ynyl)benzene;1-[5-[3-(5-pyridin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]pyridin-1-ium (CID 157076913) is 1,3-bis(5-bromopent-1-ynyl)benzene;1-[5-[3-(5-pyridin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]pyridin-1-ium.
What is the SMILES notation for 1,3-bis(5-bromopent-1-ynyl)benzene;1-[5-[3-(5-pyridin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]pyridin-1-ium?
The canonical SMILES for 1,3-bis(5-bromopent-1-ynyl)benzene;1-[5-[3-(5-pyridin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]pyridin-1-ium is BrCCCC#Cc1cccc(C#CCCCBr)c1.C(#Cc1cccc(C#CCCC[n+]2ccccc2)c1)CCC[n+]1ccccc1.
What is the InChIKey of 1,3-bis(5-bromopent-1-ynyl)benzene;1-[5-[3-(5-pyridin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]pyridin-1-ium?
The InChIKey is ADBPVLXQRMLMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2.C16H16Br2/c1(7-18-27-20-9-3-10-21-27)5-14-25-16-13-17-26(24-25)15-6-2-8-19-28-22-11-4-12-23-28;17-12-5-1-3-8-15-10-7-11-16(14-15)9-4-2-6-13-18/h3-4,9-13,16-17,20-24H,1-2,7-8,18-19H2;7,10-11,14H,1-2,5-6,12-13H2/q+2;.
What are the key properties of 1,3-bis(5-bromopent-1-ynyl)benzene;1-[5-[3-(5-pyridin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]pyridin-1-ium?
1,3-bis(5-bromopent-1-ynyl)benzene;1-[5-[3-(5-pyridin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]pyridin-1-ium has a molecular weight of 734.62 g/mol, XLogP of 8.67, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(5-bromopent-1-ynyl)benzene;1-[5-[3-(5-pyridin-1-ium-1-ylpent-1-ynyl)phenyl]pent-4-ynyl]pyridin-1-ium is sourced from PubChem (CID 157076913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).