[4-[5-(dibutylamino)peroxysulfanyl-2,3-dihydroindol-1-yl]-2-octoxyphenyl]iminoazanium

C30H47N4O3S+ — CID 59000273

IUPAC[4-[5-(dibutylamino)peroxysulfanyl-2,3-dihydroindol-1-yl]-2-octoxyphenyl]iminoazanium
SMILESCCCCCCCCOc1cc(N2CCc3cc(SOON(CCCC)CCCC)ccc32)ccc1N=[NH2+]
InChIInChI=1S/C30H46N4O3S/c1-4-7-10-11-12-13-22-35-30-24-26(14-16-28(30)32-31)34-21-18-25-23-27(15-17-29(25)34)38-37-36-33(19-8-5-2)20-9-6-3/h14-17,23-24,31H,4-13,18-22H2,1-3H3/p+1
InChIKeyZELGIJXCCZPQPZ-UHFFFAOYSA-O
MW543.80 g/mol
LogP7.74
Rot. Bonds20

About [4-[5-(dibutylamino)peroxysulfanyl-2,3-dihydroindol-1-yl]-2-octoxyphenyl]iminoazanium

[4-[5-(dibutylamino)peroxysulfanyl-2,3-dihydroindol-1-yl]-2-octoxyphenyl]iminoazanium (PubChem CID 59000273) has the molecular formula C30H47N4O3S+ and a molecular weight of 543.80 g/mol. Its IUPAC name is [4-[5-(dibutylamino)peroxysulfanyl-2,3-dihydroindol-1-yl]-2-octoxyphenyl]iminoazanium.

Molecular Properties

Compound Name[4-[5-(dibutylamino)peroxysulfanyl-2,3-dihydroindol-1-yl]-2-octoxyphenyl]iminoazanium
PubChem CID59000273
Molecular FormulaC30H47N4O3S+
Molecular Weight543.80 g/mol
Exact Mass543.34
IUPAC Name[4-[5-(dibutylamino)peroxysulfanyl-2,3-dihydroindol-1-yl]-2-octoxyphenyl]iminoazanium
SMILESCCCCCCCCOc1cc(N2CCc3cc(SOON(CCCC)CCCC)ccc32)ccc1N=[NH2+]
InChIInChI=1S/C30H46N4O3S/c1-4-7-10-11-12-13-22-35-30-24-26(14-16-28(30)32-31)34-21-18-25-23-27(15-17-29(25)34)38-37-36-33(19-8-5-2)20-9-6-3/h14-17,23-24,31H,4-13,18-22H2,1-3H3/p+1
InChIKeyZELGIJXCCZPQPZ-UHFFFAOYSA-O
XLogP7.74
TPSA72.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.80
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2-nonoxy-4-pyrrolidin-1-ylphenyl)iminoazanium
CID 20762669
(4-benzylphenyl)iminoazanium;[2-butoxy-4-[(dihexylamino)oxymethyl]phenyl]iminoazanium;[4-(dibutylamino)peroxysulfanyl-2-hexoxyphenyl]iminoazanium;(2,4-dimethylphenyl)iminoazanium;[4-(methylideneamino)-2-octoxysulfinylphenyl]iminoazanium;(4-piperidin-1-ylnaphthalen-1-yl)iminoazanium
CID 91454720
(2,4-dibutoxyphenyl)iminoazanium
CID 59821708
(2-hexoxy-4-piperidin-1-ylphenyl)diazene
CID 20762664
[2,5-didecoxy-4-(4-methylphenyl)phenyl]iminoazanium
CID 20729269
1-(4-methylsulfanylphenyl)-2,3-dihydroindol-5-amine
CID 123534030
6,7-didodecoxytriphenylene-2,11-dicarbonitrile
CID 101498904
1-(4-methoxy-3-pentoxyphenyl)-1,3-diazinan-2-one
CID 155170069
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
4-(3,4-dioctoxyphenyl)-1,4-thiazinane 1,1-dioxide
CID 23393076

Frequently Asked Questions

What is the IUPAC name of [4-[5-(dibutylamino)peroxysulfanyl-2,3-dihydroindol-1-yl]-2-octoxyphenyl]iminoazanium?
The IUPAC name of [4-[5-(dibutylamino)peroxysulfanyl-2,3-dihydroindol-1-yl]-2-octoxyphenyl]iminoazanium (CID 59000273) is [4-[5-(dibutylamino)peroxysulfanyl-2,3-dihydroindol-1-yl]-2-octoxyphenyl]iminoazanium.
What is the SMILES notation for [4-[5-(dibutylamino)peroxysulfanyl-2,3-dihydroindol-1-yl]-2-octoxyphenyl]iminoazanium?
The canonical SMILES for [4-[5-(dibutylamino)peroxysulfanyl-2,3-dihydroindol-1-yl]-2-octoxyphenyl]iminoazanium is CCCCCCCCOc1cc(N2CCc3cc(SOON(CCCC)CCCC)ccc32)ccc1N=[NH2+].
What is the InChIKey of [4-[5-(dibutylamino)peroxysulfanyl-2,3-dihydroindol-1-yl]-2-octoxyphenyl]iminoazanium?
The InChIKey is ZELGIJXCCZPQPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H46N4O3S/c1-4-7-10-11-12-13-22-35-30-24-26(14-16-28(30)32-31)34-21-18-25-23-27(15-17-29(25)34)38-37-36-33(19-8-5-2)20-9-6-3/h14-17,23-24,31H,4-13,18-22H2,1-3H3/p+1.
What are the key properties of [4-[5-(dibutylamino)peroxysulfanyl-2,3-dihydroindol-1-yl]-2-octoxyphenyl]iminoazanium?
[4-[5-(dibutylamino)peroxysulfanyl-2,3-dihydroindol-1-yl]-2-octoxyphenyl]iminoazanium has a molecular weight of 543.80 g/mol, XLogP of 7.74, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(dibutylamino)peroxysulfanyl-2,3-dihydroindol-1-yl]-2-octoxyphenyl]iminoazanium is sourced from PubChem (CID 59000273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).