bis(7,8-diphenyltetradecanedioic acid);pentakis(hexadecyl(trimethyl)azanium);dihydrobromide

C147H280Br2N5O8+5 — CID 173405208

IUPACbis(7,8-diphenyltetradecanedioic acid);pentakis(hexadecyl(trimethyl)azanium);dihydrobromide
SMILESBr.Br.CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.O=C(O)CCCCCC(c1ccccc1)C(CCCCCC(=O)O)c1ccccc1.O=C(O)CCCCCC(c1ccccc1)C(CCCCCC(=O)O)c1ccccc1
InChIInChI=1S/2C26H34O4.5C19H42N.2BrH/c2*27-25(28)19-11-3-9-17-23(21-13-5-1-6-14-21)24(22-15-7-2-8-16-22)18-10-4-12-20-26(29)30;5*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;;/h2*1-2,5-8,13-16,23-24H,3-4,9-12,17-20H2,(H,27,28)(H,29,30);5*5-19H2,1-4H3;2*1H/q;;5*+1;;
InChIKeyPNJNVQRZKQUSMI-UHFFFAOYSA-N
MW2405.69 g/mol
LogP45.27
Rot. Bonds105

About bis(7,8-diphenyltetradecanedioic acid);pentakis(hexadecyl(trimethyl)azanium);dihydrobromide

bis(7,8-diphenyltetradecanedioic acid);pentakis(hexadecyl(trimethyl)azanium);dihydrobromide (PubChem CID 173405208) has the molecular formula C147H280Br2N5O8+5 and a molecular weight of 2405.69 g/mol. Its IUPAC name is bis(7,8-diphenyltetradecanedioic acid);pentakis(hexadecyl(trimethyl)azanium);dihydrobromide.

Molecular Properties

Compound Namebis(7,8-diphenyltetradecanedioic acid);pentakis(hexadecyl(trimethyl)azanium);dihydrobromide
PubChem CID173405208
Molecular FormulaC147H280Br2N5O8+5
Molecular Weight2405.69 g/mol
Exact Mass2402.00
IUPAC Namebis(7,8-diphenyltetradecanedioic acid);pentakis(hexadecyl(trimethyl)azanium);dihydrobromide
SMILESBr.Br.CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.O=C(O)CCCCCC(c1ccccc1)C(CCCCCC(=O)O)c1ccccc1.O=C(O)CCCCCC(c1ccccc1)C(CCCCCC(=O)O)c1ccccc1
InChIInChI=1S/2C26H34O4.5C19H42N.2BrH/c2*27-25(28)19-11-3-9-17-23(21-13-5-1-6-14-21)24(22-15-7-2-8-16-22)18-10-4-12-20-26(29)30;5*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;;/h2*1-2,5-8,13-16,23-24H,3-4,9-12,17-20H2,(H,27,28)(H,29,30);5*5-19H2,1-4H3;2*1H/q;;5*+1;;
InChIKeyPNJNVQRZKQUSMI-UHFFFAOYSA-N
XLogP45.27
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds105
Heavy Atoms162
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002405.69
LogP ≤ 545.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

11-phenyloctadecanoic acid
CID 101320092
6-phenyloctadecanoic acid
CID 56981512
hexadecanoic acid;hexadecyl(trimethyl)azanium;chloride
CID 87402341
hexyl(trimethyl)azanium;pentanoic acid
CID 87857161
cumene;octanoic acid
CID 174815768
4-phenyldodecanoic acid
CID 67722235
3-(2-carboxyethylsulfanyl)-4-phenylhexadecanoic acid
CID 54072921
6-carboxyhexyl(trimethyl)azanium
CID 70691026
6-[dimethyl(1-phenylheptadecyl)azaniumyl]hexanoate
CID 88815240
benzyl(trimethyl)azanium;hexanoic acid
CID 71445176
benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150

Frequently Asked Questions

What is the IUPAC name of bis(7,8-diphenyltetradecanedioic acid);pentakis(hexadecyl(trimethyl)azanium);dihydrobromide?
The IUPAC name of bis(7,8-diphenyltetradecanedioic acid);pentakis(hexadecyl(trimethyl)azanium);dihydrobromide (CID 173405208) is bis(7,8-diphenyltetradecanedioic acid);pentakis(hexadecyl(trimethyl)azanium);dihydrobromide.
What is the SMILES notation for bis(7,8-diphenyltetradecanedioic acid);pentakis(hexadecyl(trimethyl)azanium);dihydrobromide?
The canonical SMILES for bis(7,8-diphenyltetradecanedioic acid);pentakis(hexadecyl(trimethyl)azanium);dihydrobromide is Br.Br.CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.O=C(O)CCCCCC(c1ccccc1)C(CCCCCC(=O)O)c1ccccc1.O=C(O)CCCCCC(c1ccccc1)C(CCCCCC(=O)O)c1ccccc1.
What is the InChIKey of bis(7,8-diphenyltetradecanedioic acid);pentakis(hexadecyl(trimethyl)azanium);dihydrobromide?
The InChIKey is PNJNVQRZKQUSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H34O4.5C19H42N.2BrH/c2*27-25(28)19-11-3-9-17-23(21-13-5-1-6-14-21)24(22-15-7-2-8-16-22)18-10-4-12-20-26(29)30;5*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;;/h2*1-2,5-8,13-16,23-24H,3-4,9-12,17-20H2,(H,27,28)(H,29,30);5*5-19H2,1-4H3;2*1H/q;;5*+1;;.
What are the key properties of bis(7,8-diphenyltetradecanedioic acid);pentakis(hexadecyl(trimethyl)azanium);dihydrobromide?
bis(7,8-diphenyltetradecanedioic acid);pentakis(hexadecyl(trimethyl)azanium);dihydrobromide has a molecular weight of 2405.69 g/mol, XLogP of 45.27, 105 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7,8-diphenyltetradecanedioic acid);pentakis(hexadecyl(trimethyl)azanium);dihydrobromide is sourced from PubChem (CID 173405208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).