3-[4-(3-bromopropoxy)-2-[2-[2-butoxy-4-prop-1-ynyl-5-(3-sulfopropoxy)phenyl]ethynyl]-5-methylphenoxy]propyl-trimethylazanium

C34H47BrNO7S+ — CID 161360313

IUPAC3-[4-(3-bromopropoxy)-2-[2-[2-butoxy-4-prop-1-ynyl-5-(3-sulfopropoxy)phenyl]ethynyl]-5-methylphenoxy]propyl-trimethylazanium
SMILESCC#Cc1cc(OCCCC)c(C#Cc2cc(OCCCBr)c(C)cc2OCCC[N+](C)(C)C)cc1OCCCS(=O)(=O)O
InChIInChI=1S/C34H46BrNO7S/c1-7-9-18-41-34-25-28(13-8-2)33(43-21-12-22-44(37,38)39)26-30(34)15-14-29-24-31(40-19-10-16-35)27(3)23-32(29)42-20-11-17-36(4,5)6/h23-26H,7,9-12,16-22H2,1-6H3/p+1
InChIKeyDYJMBJYNNWQNGW-UHFFFAOYSA-O
MW693.72 g/mol
LogP6.24
Rot. Bonds18

About 3-[4-(3-bromopropoxy)-2-[2-[2-butoxy-4-prop-1-ynyl-5-(3-sulfopropoxy)phenyl]ethynyl]-5-methylphenoxy]propyl-trimethylazanium

3-[4-(3-bromopropoxy)-2-[2-[2-butoxy-4-prop-1-ynyl-5-(3-sulfopropoxy)phenyl]ethynyl]-5-methylphenoxy]propyl-trimethylazanium (PubChem CID 161360313) has the molecular formula C34H47BrNO7S+ and a molecular weight of 693.72 g/mol. Its IUPAC name is 3-[4-(3-bromopropoxy)-2-[2-[2-butoxy-4-prop-1-ynyl-5-(3-sulfopropoxy)phenyl]ethynyl]-5-methylphenoxy]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[4-(3-bromopropoxy)-2-[2-[2-butoxy-4-prop-1-ynyl-5-(3-sulfopropoxy)phenyl]ethynyl]-5-methylphenoxy]propyl-trimethylazanium
PubChem CID161360313
Molecular FormulaC34H47BrNO7S+
Molecular Weight693.72 g/mol
Exact Mass692.23
IUPAC Name3-[4-(3-bromopropoxy)-2-[2-[2-butoxy-4-prop-1-ynyl-5-(3-sulfopropoxy)phenyl]ethynyl]-5-methylphenoxy]propyl-trimethylazanium
SMILESCC#Cc1cc(OCCCC)c(C#Cc2cc(OCCCBr)c(C)cc2OCCC[N+](C)(C)C)cc1OCCCS(=O)(=O)O
InChIInChI=1S/C34H46BrNO7S/c1-7-9-18-41-34-25-28(13-8-2)33(43-21-12-22-44(37,38)39)26-30(34)15-14-29-24-31(40-19-10-16-35)27(3)23-32(29)42-20-11-17-36(4,5)6/h23-26H,7,9-12,16-22H2,1-6H3/p+1
InChIKeyDYJMBJYNNWQNGW-UHFFFAOYSA-O
XLogP6.24
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.72
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-[2,5-bis(2-methoxyethoxy)-4-(3-methylbut-1-ynyl)phenyl]ethynyl]-4-butoxy-5-[2-[4-[2-[5-butoxy-4-propan-2-yl-2-(3-sulfopropoxy)phenyl]ethynyl]-2,5-bis(2-methoxyethoxy)phenyl]ethynyl]phenoxy]propyl-trimethylazanium
CID 161385990
2-[4-[2-(methylamino)-2-oxoethoxy]-5-[2-[4-methyl-2,5-bis(3-sulfopropoxy)phenyl]ethynyl]-2-prop-1-ynylphenoxy]acetate
CID 170532719
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
3-[2,5-diethynyl-4-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
CID 102322332
1-(3-bromopropoxy)-2,4,5-trimethylbenzene
CID 82089154
3-[2-methyl-5-[4-methyl-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 167151939
3-[2-[4-methyl-2,5-di(tetradecoxy)phenyl]ethynyl]-14-prop-1-ynylnonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-2(15),3,6,8,10,13,17,19,21,23,25,27,29,31,33-pentadecaene
CID 58846765
docosyl(trimethyl)azanium;heptane-1-sulfonic acid
CID 88671952
[2-[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-prop-1-ynylphenyl]ethynyl]-4-ethoxy-5-methylphenoxy]methyl-triethylazanium
CID 159360088
1-butoxy-4-methoxy-2,5-dimethylbenzene
CID 58371109
bis(3-[2-ethyl-5-methyl-4-[3-(trimethylazaniumyl)propoxy]phenoxy]propyl-trimethylazanium);triethyl-[3-[2-ethyl-5-methyl-4-(3-triethylphosphaniumylpropoxy)phenoxy]propyl]phosphanium
CID 160833690
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-bromopropoxy)-2-[2-[2-butoxy-4-prop-1-ynyl-5-(3-sulfopropoxy)phenyl]ethynyl]-5-methylphenoxy]propyl-trimethylazanium?
The IUPAC name of 3-[4-(3-bromopropoxy)-2-[2-[2-butoxy-4-prop-1-ynyl-5-(3-sulfopropoxy)phenyl]ethynyl]-5-methylphenoxy]propyl-trimethylazanium (CID 161360313) is 3-[4-(3-bromopropoxy)-2-[2-[2-butoxy-4-prop-1-ynyl-5-(3-sulfopropoxy)phenyl]ethynyl]-5-methylphenoxy]propyl-trimethylazanium.
What is the SMILES notation for 3-[4-(3-bromopropoxy)-2-[2-[2-butoxy-4-prop-1-ynyl-5-(3-sulfopropoxy)phenyl]ethynyl]-5-methylphenoxy]propyl-trimethylazanium?
The canonical SMILES for 3-[4-(3-bromopropoxy)-2-[2-[2-butoxy-4-prop-1-ynyl-5-(3-sulfopropoxy)phenyl]ethynyl]-5-methylphenoxy]propyl-trimethylazanium is CC#Cc1cc(OCCCC)c(C#Cc2cc(OCCCBr)c(C)cc2OCCC[N+](C)(C)C)cc1OCCCS(=O)(=O)O.
What is the InChIKey of 3-[4-(3-bromopropoxy)-2-[2-[2-butoxy-4-prop-1-ynyl-5-(3-sulfopropoxy)phenyl]ethynyl]-5-methylphenoxy]propyl-trimethylazanium?
The InChIKey is DYJMBJYNNWQNGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H46BrNO7S/c1-7-9-18-41-34-25-28(13-8-2)33(43-21-12-22-44(37,38)39)26-30(34)15-14-29-24-31(40-19-10-16-35)27(3)23-32(29)42-20-11-17-36(4,5)6/h23-26H,7,9-12,16-22H2,1-6H3/p+1.
What are the key properties of 3-[4-(3-bromopropoxy)-2-[2-[2-butoxy-4-prop-1-ynyl-5-(3-sulfopropoxy)phenyl]ethynyl]-5-methylphenoxy]propyl-trimethylazanium?
3-[4-(3-bromopropoxy)-2-[2-[2-butoxy-4-prop-1-ynyl-5-(3-sulfopropoxy)phenyl]ethynyl]-5-methylphenoxy]propyl-trimethylazanium has a molecular weight of 693.72 g/mol, XLogP of 6.24, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-bromopropoxy)-2-[2-[2-butoxy-4-prop-1-ynyl-5-(3-sulfopropoxy)phenyl]ethynyl]-5-methylphenoxy]propyl-trimethylazanium is sourced from PubChem (CID 161360313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).