[2,5-didecoxy-4-(4-methylphenyl)phenyl]iminoazanium

C33H53N2O2+ — CID 20729269

IUPAC[2,5-didecoxy-4-(4-methylphenyl)phenyl]iminoazanium
SMILESCCCCCCCCCCOc1cc(-c2ccc(C)cc2)c(OCCCCCCCCCC)cc1N=[NH2+]
InChIInChI=1S/C33H52N2O2/c1-4-6-8-10-12-14-16-18-24-36-32-27-31(35-34)33(26-30(32)29-22-20-28(3)21-23-29)37-25-19-17-15-13-11-9-7-5-2/h20-23,26-27,34H,4-19,24-25H2,1-3H3/p+1
InChIKeyMEWLRWSKPSHOMV-UHFFFAOYSA-O
MW509.80 g/mol
LogP9.54
Rot. Bonds22

About [2,5-didecoxy-4-(4-methylphenyl)phenyl]iminoazanium

[2,5-didecoxy-4-(4-methylphenyl)phenyl]iminoazanium (PubChem CID 20729269) has the molecular formula C33H53N2O2+ and a molecular weight of 509.80 g/mol. Its IUPAC name is [2,5-didecoxy-4-(4-methylphenyl)phenyl]iminoazanium.

Molecular Properties

Compound Name[2,5-didecoxy-4-(4-methylphenyl)phenyl]iminoazanium
PubChem CID20729269
Molecular FormulaC33H53N2O2+
Molecular Weight509.80 g/mol
Exact Mass509.41
IUPAC Name[2,5-didecoxy-4-(4-methylphenyl)phenyl]iminoazanium
SMILESCCCCCCCCCCOc1cc(-c2ccc(C)cc2)c(OCCCCCCCCCC)cc1N=[NH2+]
InChIInChI=1S/C33H52N2O2/c1-4-6-8-10-12-14-16-18-24-36-32-27-31(35-34)33(26-30(32)29-22-20-28(3)21-23-29)37-25-19-17-15-13-11-9-7-5-2/h20-23,26-27,34H,4-19,24-25H2,1-3H3/p+1
InChIKeyMEWLRWSKPSHOMV-UHFFFAOYSA-O
XLogP9.54
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.80
LogP ≤ 59.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile
CID 86054718
(2-nonoxy-4-pyrrolidin-1-ylphenyl)iminoazanium
CID 20762669
[2-butoxy-4-(4-methoxy-2-methylphenyl)-5-methylphenyl]iminoazanium
CID 20729283
[3,6-diheptoxy-2-methoxy-4-(4-methoxyphenyl)phenyl]iminoazanium
CID 20729291
(2,4-dibutoxyphenyl)iminoazanium
CID 59821708
2,3,7,10-tetrahexoxy-6,11-diphenyltriphenylene
CID 132990475
2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene
CID 132990482
9,22,23,36,37,50-hexadodecoxytridecacyclo[52.2.2.22,5.212,15.216,19.226,29.230,33.240,43.244,47.06,11.020,25.034,39.048,53]doheptaconta-1(56),2(72),3,5(71),6,8,10,12(70),13,15(69),16(68),17,19(67),20,22,24,26(66),27,29(65),30,32,34,36,38,40,42,44,46,48,50,52,54,57,59,61,63-hexatriacontaene-8,51-diol
CID 134982381
2-(diethylamino)-5-[4-[4-(diethylamino)-5-oxocyclohepta-1,3,6-trien-1-yl]-2,5-dihexoxyphenyl]cyclohepta-2,4,6-trien-1-one
CID 101479809
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
[2,3-dichloro-6-heptoxy-4-(2,4,6-trimethylphenyl)phenyl]iminoazanium
CID 20729259

Frequently Asked Questions

What is the IUPAC name of [2,5-didecoxy-4-(4-methylphenyl)phenyl]iminoazanium?
The IUPAC name of [2,5-didecoxy-4-(4-methylphenyl)phenyl]iminoazanium (CID 20729269) is [2,5-didecoxy-4-(4-methylphenyl)phenyl]iminoazanium.
What is the SMILES notation for [2,5-didecoxy-4-(4-methylphenyl)phenyl]iminoazanium?
The canonical SMILES for [2,5-didecoxy-4-(4-methylphenyl)phenyl]iminoazanium is CCCCCCCCCCOc1cc(-c2ccc(C)cc2)c(OCCCCCCCCCC)cc1N=[NH2+].
What is the InChIKey of [2,5-didecoxy-4-(4-methylphenyl)phenyl]iminoazanium?
The InChIKey is MEWLRWSKPSHOMV-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H52N2O2/c1-4-6-8-10-12-14-16-18-24-36-32-27-31(35-34)33(26-30(32)29-22-20-28(3)21-23-29)37-25-19-17-15-13-11-9-7-5-2/h20-23,26-27,34H,4-19,24-25H2,1-3H3/p+1.
What are the key properties of [2,5-didecoxy-4-(4-methylphenyl)phenyl]iminoazanium?
[2,5-didecoxy-4-(4-methylphenyl)phenyl]iminoazanium has a molecular weight of 509.80 g/mol, XLogP of 9.54, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-didecoxy-4-(4-methylphenyl)phenyl]iminoazanium is sourced from PubChem (CID 20729269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).