4-[3,5-bis[5-imino-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]phenyl]-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine

C42H45N9O3 — CID 10101407

IUPAC4-[3,5-bis[5-imino-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]phenyl]-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine
SMILES[H]/N=c1\o[n-][n+](CCCCc2ccccc2)c1-c1cc(-c2/c(=N/[H])o[n-][n+]2CCCCc2ccccc2)cc(-c2/c(=N/[H])o[n-][n+]2CCCCc2ccccc2)c1
InChIInChI=1S/C42H45N9O3/c43-40-37(49(46-52-40)25-13-10-22-31-16-4-1-5-17-31)34-28-35(38-41(44)53-47-50(38)26-14-11-23-32-18-6-2-7-19-32)30-36(29-34)39-42(45)54-48-51(39)27-15-12-24-33-20-8-3-9-21-33/h1-9,16-21,28-30,43-45H,10-15,22-27H2/b43-40-,44-41-,45-42-
InChIKeyRETSKUCEAXDRGP-SAIYGHIZSA-N
MW723.88 g/mol
LogP4.71
Rot. Bonds18

About 4-[3,5-bis[5-imino-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]phenyl]-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine

4-[3,5-bis[5-imino-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]phenyl]-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine (PubChem CID 10101407) has the molecular formula C42H45N9O3 and a molecular weight of 723.88 g/mol. Its IUPAC name is 4-[3,5-bis[5-imino-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]phenyl]-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine.

Molecular Properties

Compound Name4-[3,5-bis[5-imino-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]phenyl]-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine
PubChem CID10101407
Molecular FormulaC42H45N9O3
Molecular Weight723.88 g/mol
Exact Mass723.36
IUPAC Name4-[3,5-bis[5-imino-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]phenyl]-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine
SMILES[H]/N=c1\o[n-][n+](CCCCc2ccccc2)c1-c1cc(-c2/c(=N/[H])o[n-][n+]2CCCCc2ccccc2)cc(-c2/c(=N/[H])o[n-][n+]2CCCCc2ccccc2)c1
InChIInChI=1S/C42H45N9O3/c43-40-37(49(46-52-40)25-13-10-22-31-16-4-1-5-17-31)34-28-35(38-41(44)53-47-50(38)26-14-11-23-32-18-6-2-7-19-32)30-36(29-34)39-42(45)54-48-51(39)27-15-12-24-33-20-8-3-9-21-33/h1-9,16-21,28-30,43-45H,10-15,22-27H2/b43-40-,44-41-,45-42-
InChIKeyRETSKUCEAXDRGP-SAIYGHIZSA-N
XLogP4.71
TPSA164.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.88
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[3,5-bis[5-imino-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]phenyl]-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine with MolForge

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Related Compounds

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CID 21451220
N,N-bis(5-phenylpentyl)aniline
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N-[[3,5-bis[[4-phenylbutyl(pyrimidin-2-yl)amino]methyl]phenyl]methyl]-N-(4-phenylbutyl)pyrimidin-2-amine;trihydrochloride
CID 170908908
CID 159131095
CID 159131095
1,4-bis(3-phenylpropyl)benzene
CID 59467322
pentylbenzene
CID 91255123
N-benzyl-N-(5-phenylpentyl)aniline
CID 18790289
N,N-dimethyl-7-phenylheptan-1-amine;hydrate
CID 173447731
magnesium;ethane;heptylbenzene;bromide
CID 175337230

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis[5-imino-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]phenyl]-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine?
The IUPAC name of 4-[3,5-bis[5-imino-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]phenyl]-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine (CID 10101407) is 4-[3,5-bis[5-imino-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]phenyl]-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine.
What is the SMILES notation for 4-[3,5-bis[5-imino-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]phenyl]-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine?
The canonical SMILES for 4-[3,5-bis[5-imino-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]phenyl]-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine is [H]/N=c1\o[n-][n+](CCCCc2ccccc2)c1-c1cc(-c2/c(=N/[H])o[n-][n+]2CCCCc2ccccc2)cc(-c2/c(=N/[H])o[n-][n+]2CCCCc2ccccc2)c1.
What is the InChIKey of 4-[3,5-bis[5-imino-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]phenyl]-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine?
The InChIKey is RETSKUCEAXDRGP-SAIYGHIZSA-N. The full InChI is InChI=1S/C42H45N9O3/c43-40-37(49(46-52-40)25-13-10-22-31-16-4-1-5-17-31)34-28-35(38-41(44)53-47-50(38)26-14-11-23-32-18-6-2-7-19-32)30-36(29-34)39-42(45)54-48-51(39)27-15-12-24-33-20-8-3-9-21-33/h1-9,16-21,28-30,43-45H,10-15,22-27H2/b43-40-,44-41-,45-42-.
What are the key properties of 4-[3,5-bis[5-imino-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]phenyl]-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine?
4-[3,5-bis[5-imino-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]phenyl]-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine has a molecular weight of 723.88 g/mol, XLogP of 4.71, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis[5-imino-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]phenyl]-3-(4-phenylbutyl)-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine is sourced from PubChem (CID 10101407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).