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

C67H90NO15S+ — CID 161385990

IUPAC3-[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
SMILESCCCCOc1cc(C#Cc2cc(OCCOC)c(C#CC(C)C)cc2OCCOC)c(OCCC[N+](C)(C)C)cc1C#Cc1cc(OCCOC)c(C#Cc2cc(OCCCC)c(C(C)C)cc2OCCCS(=O)(=O)O)cc1OCCOC
InChIInChI=1S/C67H89NO15S/c1-14-16-29-76-60-43-54(23-25-55-45-62(80-37-33-72-10)52(21-20-50(3)4)42-63(55)81-38-34-73-11)61(77-31-18-28-68(7,8)9)44-53(60)22-24-56-46-65(83-40-36-75-13)57(47-64(56)82-39-35-74-12)26-27-58-48-67(79-30-17-15-2)59(51(5)6)49-66(58)78-32-19-41-84(69,70)71/h42-51H,14-19,28-41H2,1-13H3/p+1
InChIKeyUKVOBDDPXZSCPN-UHFFFAOYSA-O
MW1181.52 g/mol
LogP10.61
Rot. Bonds35

About 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

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 (PubChem CID 161385990) has the molecular formula C67H90NO15S+ and a molecular weight of 1181.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID161385990
Molecular FormulaC67H90NO15S+
Molecular Weight1181.52 g/mol
Exact Mass1180.60
IUPAC Name3-[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
SMILESCCCCOc1cc(C#Cc2cc(OCCOC)c(C#CC(C)C)cc2OCCOC)c(OCCC[N+](C)(C)C)cc1C#Cc1cc(OCCOC)c(C#Cc2cc(OCCCC)c(C(C)C)cc2OCCCS(=O)(=O)O)cc1OCCOC
InChIInChI=1S/C67H89NO15S/c1-14-16-29-76-60-43-54(23-25-55-45-62(80-37-33-72-10)52(21-20-50(3)4)42-63(55)81-38-34-73-11)61(77-31-18-28-68(7,8)9)44-53(60)22-24-56-46-65(83-40-36-75-13)57(47-64(56)82-39-35-74-12)26-27-58-48-67(79-30-17-15-2)59(51(5)6)49-66(58)78-32-19-41-84(69,70)71/h42-51H,14-19,28-41H2,1-13H3/p+1
InChIKeyUKVOBDDPXZSCPN-UHFFFAOYSA-O
XLogP10.61
TPSA165.13 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds35
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001181.52
LogP ≤ 510.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOc1cc(C#Cc2cc(OCCOC)c(C#CC(C)C)cc2OCCOC)c(OCCC[N+](C)(C)C)cc1C#Cc1cc(OCCOC)c(C#Cc2cc(OCCCC)c(C(C)C)cc2OCCCS(=O)(=O)O)cc1OCCOC.
What is the InChIKey of 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?
The InChIKey is UKVOBDDPXZSCPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C67H89NO15S/c1-14-16-29-76-60-43-54(23-25-55-45-62(80-37-33-72-10)52(21-20-50(3)4)42-63(55)81-38-34-73-11)61(77-31-18-28-68(7,8)9)44-53(60)22-24-56-46-65(83-40-36-75-13)57(47-64(56)82-39-35-74-12)26-27-58-48-67(79-30-17-15-2)59(51(5)6)49-66(58)78-32-19-41-84(69,70)71/h42-51H,14-19,28-41H2,1-13H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 1181.52 g/mol, XLogP of 10.61, 35 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161385990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).