1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pentyl]-3-methylpyridin-1-ium;1,3,5-tris(5-bromopentyl)benzene

C60H79Br3N3+3 — CID 159525217

IUPAC1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pentyl]-3-methylpyridin-1-ium;1,3,5-tris(5-bromopentyl)benzene
SMILESBrCCCCCc1cc(CCCCCBr)cc(CCCCCBr)c1.Cc1ccc[n+](CCCC#Cc2cc(C#CCCC[n+]3cccc(C)c3)cc(CCCCC[n+]3cccc(C)c3)c2)c1
InChIInChI=1S/C39H46N3.C21H33Br3/c1-34-16-13-25-40(31-34)22-10-4-7-19-37-28-38(20-8-5-11-23-41-26-14-17-35(2)32-41)30-39(29-37)21-9-6-12-24-42-27-15-18-36(3)33-42;22-13-7-1-4-10-19-16-20(11-5-2-8-14-23)18-21(17-19)12-6-3-9-15-24/h13-18,25-33H,4-7,10-12,19,22-24H2,1-3H3;16-18H,1-15H2/q+3;
InChIKeyMCHKMBZPRKSVSD-UHFFFAOYSA-N
MW1082.02 g/mol
LogP14.56
Rot. Bonds27

About 1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pentyl]-3-methylpyridin-1-ium;1,3,5-tris(5-bromopentyl)benzene

1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pentyl]-3-methylpyridin-1-ium;1,3,5-tris(5-bromopentyl)benzene (PubChem CID 159525217) has the molecular formula C60H79Br3N3+3 and a molecular weight of 1082.02 g/mol. Its IUPAC name is 1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pentyl]-3-methylpyridin-1-ium;1,3,5-tris(5-bromopentyl)benzene.

Molecular Properties

Compound Name1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pentyl]-3-methylpyridin-1-ium;1,3,5-tris(5-bromopentyl)benzene
PubChem CID159525217
Molecular FormulaC60H79Br3N3+3
Molecular Weight1082.02 g/mol
Exact Mass1078.38
IUPAC Name1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pentyl]-3-methylpyridin-1-ium;1,3,5-tris(5-bromopentyl)benzene
SMILESBrCCCCCc1cc(CCCCCBr)cc(CCCCCBr)c1.Cc1ccc[n+](CCCC#Cc2cc(C#CCCC[n+]3cccc(C)c3)cc(CCCCC[n+]3cccc(C)c3)c2)c1
InChIInChI=1S/C39H46N3.C21H33Br3/c1-34-16-13-25-40(31-34)22-10-4-7-19-37-28-38(20-8-5-11-23-41-26-14-17-35(2)32-41)30-39(29-37)21-9-6-12-24-42-27-15-18-36(3)33-42;22-13-7-1-4-10-19-16-20(11-5-2-8-14-23)18-21(17-19)12-6-3-9-15-24/h13-18,25-33H,4-7,10-12,19,22-24H2,1-3H3;16-18H,1-15H2/q+3;
InChIKeyMCHKMBZPRKSVSD-UHFFFAOYSA-N
XLogP14.56
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds27
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001082.02
LogP ≤ 514.56
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'}

Analyze 1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pentyl]-3-methylpyridin-1-ium;1,3,5-tris(5-bromopentyl)benzene with MolForge

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Related Compounds

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
3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide
CID 46890477
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
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide
CID 25241724
3-decyl-1-nonylpyridin-1-ium
CID 69391901
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-nonadecyl-1-tridecylpyridin-1-ium
CID 69393724
1-hexyl-3-nonadecylpyridin-1-ium
CID 69397538
1-hexyl-3-tridecylpyridin-1-ium
CID 69392131
1-nonadecyl-3-octylpyridin-1-ium
CID 69390200

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pentyl]-3-methylpyridin-1-ium;1,3,5-tris(5-bromopentyl)benzene?
The IUPAC name of 1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pentyl]-3-methylpyridin-1-ium;1,3,5-tris(5-bromopentyl)benzene (CID 159525217) is 1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pentyl]-3-methylpyridin-1-ium;1,3,5-tris(5-bromopentyl)benzene.
What is the SMILES notation for 1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pentyl]-3-methylpyridin-1-ium;1,3,5-tris(5-bromopentyl)benzene?
The canonical SMILES for 1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pentyl]-3-methylpyridin-1-ium;1,3,5-tris(5-bromopentyl)benzene is BrCCCCCc1cc(CCCCCBr)cc(CCCCCBr)c1.Cc1ccc[n+](CCCC#Cc2cc(C#CCCC[n+]3cccc(C)c3)cc(CCCCC[n+]3cccc(C)c3)c2)c1.
What is the InChIKey of 1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pentyl]-3-methylpyridin-1-ium;1,3,5-tris(5-bromopentyl)benzene?
The InChIKey is MCHKMBZPRKSVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N3.C21H33Br3/c1-34-16-13-25-40(31-34)22-10-4-7-19-37-28-38(20-8-5-11-23-41-26-14-17-35(2)32-41)30-39(29-37)21-9-6-12-24-42-27-15-18-36(3)33-42;22-13-7-1-4-10-19-16-20(11-5-2-8-14-23)18-21(17-19)12-6-3-9-15-24/h13-18,25-33H,4-7,10-12,19,22-24H2,1-3H3;16-18H,1-15H2/q+3;.
What are the key properties of 1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pentyl]-3-methylpyridin-1-ium;1,3,5-tris(5-bromopentyl)benzene?
1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pentyl]-3-methylpyridin-1-ium;1,3,5-tris(5-bromopentyl)benzene has a molecular weight of 1082.02 g/mol, XLogP of 14.56, 27 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3,5-bis[5-(3-methylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pentyl]-3-methylpyridin-1-ium;1,3,5-tris(5-bromopentyl)benzene is sourced from PubChem (CID 159525217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).