anthracen-9-ylmethyl-[[4-[2-[2-[2-[4-[(4-hydroxybutylazaniumyl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium

C39H48N2O5+2 — CID 101485741

IUPACanthracen-9-ylmethyl-[[4-[2-[2-[2-[4-[(4-hydroxybutylazaniumyl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium
SMILESOCCCC[NH2+]Cc1ccc(OCCOCCOCCOc2ccc(C[NH2+]Cc3c4ccccc4cc4ccccc34)cc2)cc1
InChIInChI=1S/C39H46N2O5/c42-20-6-5-19-40-28-31-11-15-35(16-12-31)45-25-23-43-21-22-44-24-26-46-36-17-13-32(14-18-36)29-41-30-39-37-9-3-1-7-33(37)27-34-8-2-4-10-38(34)39/h1-4,7-18,27,40-42H,5-6,19-26,28-30H2/p+2
InChIKeyFWKJLJSUNLYVKQ-UHFFFAOYSA-P
MW624.82 g/mol
LogP4.58
Rot. Bonds21

About anthracen-9-ylmethyl-[[4-[2-[2-[2-[4-[(4-hydroxybutylazaniumyl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium

anthracen-9-ylmethyl-[[4-[2-[2-[2-[4-[(4-hydroxybutylazaniumyl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium (PubChem CID 101485741) has the molecular formula C39H48N2O5+2 and a molecular weight of 624.82 g/mol. Its IUPAC name is anthracen-9-ylmethyl-[[4-[2-[2-[2-[4-[(4-hydroxybutylazaniumyl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium.

Molecular Properties

Compound Nameanthracen-9-ylmethyl-[[4-[2-[2-[2-[4-[(4-hydroxybutylazaniumyl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium
PubChem CID101485741
Molecular FormulaC39H48N2O5+2
Molecular Weight624.82 g/mol
Exact Mass624.36
IUPAC Nameanthracen-9-ylmethyl-[[4-[2-[2-[2-[4-[(4-hydroxybutylazaniumyl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium
SMILESOCCCC[NH2+]Cc1ccc(OCCOCCOCCOc2ccc(C[NH2+]Cc3c4ccccc4cc4ccccc34)cc2)cc1
InChIInChI=1S/C39H46N2O5/c42-20-6-5-19-40-28-31-11-15-35(16-12-31)45-25-23-43-21-22-44-24-26-46-36-17-13-32(14-18-36)29-41-30-39-37-9-3-1-7-33(37)27-34-8-2-4-10-38(34)39/h1-4,7-18,27,40-42H,5-6,19-26,28-30H2/p+2
InChIKeyFWKJLJSUNLYVKQ-UHFFFAOYSA-P
XLogP4.58
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.82
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze anthracen-9-ylmethyl-[[4-[2-[2-[2-[4-[(4-hydroxybutylazaniumyl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium with MolForge

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Related Compounds

2-[[4-[[3-[3-[[4-[(2-Hydroxyethylamino)methyl]-2-methylphenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-methylphenyl]methylamino]ethanol
CID 134230940
2,8-Dioxadodecane, 1,12-bis(6-methoxy-2-naphthalenyl)-, monohydrochloride
CID 393608
3-[[6-[[(3R,4R)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]methoxy]propane-1,2-diol
CID 69646132
N,N'-bis[(6-methoxynaphthalen-2-yl)methyl]hexane-1,6-diamine
CID 385311
(3R,4R)-3-(Naphthalen-2-ylmethoxy)-4-[4-(2-phenethyloxy-ethoxy)-phenyl]-piperidine
CID 44278960
(3R,4S,5R)-4-[4-(3-Benzyloxy-propoxy)-phenyl]-5-(naphthalen-2-ylmethoxy)-piperidin-3-ol
CID 44279250
(3S,4S,5R)-4-[4-(3-Benzyloxy-propoxy)-phenyl]-5-(naphthalen-2-ylmethoxy)-piperidin-3-ol
CID 44279283
N,N'-bis[(3-butoxynaphthalen-1-yl)methyl]hexane-1,6-diamine;methanesulfonic acid
CID 44531737
N,N'-bis[(4-phenylmethoxyphenyl)methyl]octane-1,8-diamine
CID 57390888
N,N'-bis[(4-phenylmethoxyphenyl)methyl]decane-1,10-diamine
CID 57390889
502U83
CID 125301
N,N'-bis[(6-methoxynaphthalen-2-yl)methyl]octane-1,8-diamine
CID 385312

Frequently Asked Questions

What is the IUPAC name of anthracen-9-ylmethyl-[[4-[2-[2-[2-[4-[(4-hydroxybutylazaniumyl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium?
The IUPAC name of anthracen-9-ylmethyl-[[4-[2-[2-[2-[4-[(4-hydroxybutylazaniumyl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium (CID 101485741) is anthracen-9-ylmethyl-[[4-[2-[2-[2-[4-[(4-hydroxybutylazaniumyl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium.
What is the SMILES notation for anthracen-9-ylmethyl-[[4-[2-[2-[2-[4-[(4-hydroxybutylazaniumyl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium?
The canonical SMILES for anthracen-9-ylmethyl-[[4-[2-[2-[2-[4-[(4-hydroxybutylazaniumyl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium is OCCCC[NH2+]Cc1ccc(OCCOCCOCCOc2ccc(C[NH2+]Cc3c4ccccc4cc4ccccc34)cc2)cc1.
What is the InChIKey of anthracen-9-ylmethyl-[[4-[2-[2-[2-[4-[(4-hydroxybutylazaniumyl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium?
The InChIKey is FWKJLJSUNLYVKQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C39H46N2O5/c42-20-6-5-19-40-28-31-11-15-35(16-12-31)45-25-23-43-21-22-44-24-26-46-36-17-13-32(14-18-36)29-41-30-39-37-9-3-1-7-33(37)27-34-8-2-4-10-38(34)39/h1-4,7-18,27,40-42H,5-6,19-26,28-30H2/p+2.
What are the key properties of anthracen-9-ylmethyl-[[4-[2-[2-[2-[4-[(4-hydroxybutylazaniumyl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium?
anthracen-9-ylmethyl-[[4-[2-[2-[2-[4-[(4-hydroxybutylazaniumyl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium has a molecular weight of 624.82 g/mol, XLogP of 4.58, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for anthracen-9-ylmethyl-[[4-[2-[2-[2-[4-[(4-hydroxybutylazaniumyl)methyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methyl]azanium is sourced from PubChem (CID 101485741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).