1,4-bis(4-bromobutyl)benzene;3-methyl-1-[4-[4-[4-(3-methylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium

C40H54Br2N2+2 — CID 162166824

IUPAC1,4-bis(4-bromobutyl)benzene;3-methyl-1-[4-[4-[4-(3-methylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium
SMILESBrCCCCc1ccc(CCCCBr)cc1.Cc1ccc[n+](CCCCc2ccc(CCCC[n+]3cccc(C)c3)cc2)c1
InChIInChI=1S/C26H34N2.C14H20Br2/c1-23-9-7-19-27(21-23)17-5-3-11-25-13-15-26(16-14-25)12-4-6-18-28-20-8-10-24(2)22-28;15-11-3-1-5-13-7-9-14(10-8-13)6-2-4-12-16/h7-10,13-16,19-22H,3-6,11-12,17-18H2,1-2H3;7-10H,1-6,11-12H2/q+2;
InChIKeyZNFZGZJGXRXQGS-UHFFFAOYSA-N
MW722.69 g/mol
LogP10.05
Rot. Bonds18

About 1,4-bis(4-bromobutyl)benzene;3-methyl-1-[4-[4-[4-(3-methylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium

1,4-bis(4-bromobutyl)benzene;3-methyl-1-[4-[4-[4-(3-methylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium (PubChem CID 162166824) has the molecular formula C40H54Br2N2+2 and a molecular weight of 722.69 g/mol. Its IUPAC name is 1,4-bis(4-bromobutyl)benzene;3-methyl-1-[4-[4-[4-(3-methylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium.

Molecular Properties

Compound Name1,4-bis(4-bromobutyl)benzene;3-methyl-1-[4-[4-[4-(3-methylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium
PubChem CID162166824
Molecular FormulaC40H54Br2N2+2
Molecular Weight722.69 g/mol
Exact Mass720.26
IUPAC Name1,4-bis(4-bromobutyl)benzene;3-methyl-1-[4-[4-[4-(3-methylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium
SMILESBrCCCCc1ccc(CCCCBr)cc1.Cc1ccc[n+](CCCCc2ccc(CCCC[n+]3cccc(C)c3)cc2)c1
InChIInChI=1S/C26H34N2.C14H20Br2/c1-23-9-7-19-27(21-23)17-5-3-11-25-13-15-26(16-14-25)12-4-6-18-28-20-8-10-24(2)22-28;15-11-3-1-5-13-7-9-14(10-8-13)6-2-4-12-16/h7-10,13-16,19-22H,3-6,11-12,17-18H2,1-2H3;7-10H,1-6,11-12H2/q+2;
InChIKeyZNFZGZJGXRXQGS-UHFFFAOYSA-N
XLogP10.05
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.69
LogP ≤ 510.05
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'}

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Related Compounds

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
3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide
CID 46890477
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide
CID 25241724
1-butyl-3-methylpyridin-1-ium chloride
CID 19876500
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-octyl-1-undecylpyridin-1-ium
CID 69390098
1-dodecyl-3-heptadecylpyridin-1-ium
CID 69396835
3-nonadecyl-1-tridecylpyridin-1-ium
CID 69393724
1-hexyl-3-tridecylpyridin-1-ium
CID 69392131

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-bromobutyl)benzene;3-methyl-1-[4-[4-[4-(3-methylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium?
The IUPAC name of 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) is 1,4-bis(4-bromobutyl)benzene;3-methyl-1-[4-[4-[4-(3-methylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium.
What is the SMILES notation for 1,4-bis(4-bromobutyl)benzene;3-methyl-1-[4-[4-[4-(3-methylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium?
The canonical SMILES for 1,4-bis(4-bromobutyl)benzene;3-methyl-1-[4-[4-[4-(3-methylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium is BrCCCCc1ccc(CCCCBr)cc1.Cc1ccc[n+](CCCCc2ccc(CCCC[n+]3cccc(C)c3)cc2)c1.
What is the InChIKey of 1,4-bis(4-bromobutyl)benzene;3-methyl-1-[4-[4-[4-(3-methylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium?
The InChIKey is ZNFZGZJGXRXQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2.C14H20Br2/c1-23-9-7-19-27(21-23)17-5-3-11-25-13-15-26(16-14-25)12-4-6-18-28-20-8-10-24(2)22-28;15-11-3-1-5-13-7-9-14(10-8-13)6-2-4-12-16/h7-10,13-16,19-22H,3-6,11-12,17-18H2,1-2H3;7-10H,1-6,11-12H2/q+2;.
What are the key properties of 1,4-bis(4-bromobutyl)benzene;3-methyl-1-[4-[4-[4-(3-methylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium?
1,4-bis(4-bromobutyl)benzene;3-methyl-1-[4-[4-[4-(3-methylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium has a molecular weight of 722.69 g/mol, XLogP of 10.05, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-bromobutyl)benzene;3-methyl-1-[4-[4-[4-(3-methylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium is sourced from PubChem (CID 162166824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).