[3,6-diheptoxy-2-methoxy-4-(4-methoxyphenyl)phenyl]iminoazanium

C28H43N2O4+ — CID 20729291

IUPAC[3,6-diheptoxy-2-methoxy-4-(4-methoxyphenyl)phenyl]iminoazanium
SMILESCCCCCCCOc1cc(-c2ccc(OC)cc2)c(OCCCCCCC)c(OC)c1N=[NH2+]
InChIInChI=1S/C28H42N2O4/c1-5-7-9-11-13-19-33-25-21-24(22-15-17-23(31-3)18-16-22)27(28(32-4)26(25)30-29)34-20-14-12-10-8-6-2/h15-18,21,29H,5-14,19-20H2,1-4H3/p+1
InChIKeyDPTLDPGVUKECKG-UHFFFAOYSA-O
MW471.66 g/mol
LogP6.91
Rot. Bonds18

About [3,6-diheptoxy-2-methoxy-4-(4-methoxyphenyl)phenyl]iminoazanium

[3,6-diheptoxy-2-methoxy-4-(4-methoxyphenyl)phenyl]iminoazanium (PubChem CID 20729291) has the molecular formula C28H43N2O4+ and a molecular weight of 471.66 g/mol. Its IUPAC name is [3,6-diheptoxy-2-methoxy-4-(4-methoxyphenyl)phenyl]iminoazanium.

Molecular Properties

Compound Name[3,6-diheptoxy-2-methoxy-4-(4-methoxyphenyl)phenyl]iminoazanium
PubChem CID20729291
Molecular FormulaC28H43N2O4+
Molecular Weight471.66 g/mol
Exact Mass471.32
IUPAC Name[3,6-diheptoxy-2-methoxy-4-(4-methoxyphenyl)phenyl]iminoazanium
SMILESCCCCCCCOc1cc(-c2ccc(OC)cc2)c(OCCCCCCC)c(OC)c1N=[NH2+]
InChIInChI=1S/C28H42N2O4/c1-5-7-9-11-13-19-33-25-21-24(22-15-17-23(31-3)18-16-22)27(28(32-4)26(25)30-29)34-20-14-12-10-8-6-2/h15-18,21,29H,5-14,19-20H2,1-4H3/p+1
InChIKeyDPTLDPGVUKECKG-UHFFFAOYSA-O
XLogP6.91
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.66
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[3,6-dibutoxy-4-(2-chloro-4-methoxyphenyl)-2-methoxyphenyl]iminoazanium
CID 20729289
[2,5-didecoxy-4-(4-methylphenyl)phenyl]iminoazanium
CID 20729269
[5-chloro-4-(4-methoxyphenyl)-2-octoxyphenyl]diazene
CID 20729312
[5-dodecylsulfanyl-4-(4-methoxyphenyl)-2-octoxyphenyl]diazene
CID 20729314
1-methoxy-4-tetradecoxybenzene
CID 91712423
1-bromo-4-butoxy-6-methoxy-7-(4-methoxyphenyl)naphthalene
CID 121321443
2-hexoxy-1,3,5-trimethoxybenzene
CID 54146903
4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile
CID 86054718
2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
CID 150766167
(2-docosoxy-4-methoxyphenyl)methanol
CID 53257210
2-[4-(4-bromophenyl)phenyl]-1,4-didecoxybenzene
CID 155925838
2-bromo-1,4-dimethoxy-3-(methoxymethoxy)-5-(4-methoxyphenyl)benzene
CID 23538777

Frequently Asked Questions

What is the IUPAC name of [3,6-diheptoxy-2-methoxy-4-(4-methoxyphenyl)phenyl]iminoazanium?
The IUPAC name of [3,6-diheptoxy-2-methoxy-4-(4-methoxyphenyl)phenyl]iminoazanium (CID 20729291) is [3,6-diheptoxy-2-methoxy-4-(4-methoxyphenyl)phenyl]iminoazanium.
What is the SMILES notation for [3,6-diheptoxy-2-methoxy-4-(4-methoxyphenyl)phenyl]iminoazanium?
The canonical SMILES for [3,6-diheptoxy-2-methoxy-4-(4-methoxyphenyl)phenyl]iminoazanium is CCCCCCCOc1cc(-c2ccc(OC)cc2)c(OCCCCCCC)c(OC)c1N=[NH2+].
What is the InChIKey of [3,6-diheptoxy-2-methoxy-4-(4-methoxyphenyl)phenyl]iminoazanium?
The InChIKey is DPTLDPGVUKECKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H42N2O4/c1-5-7-9-11-13-19-33-25-21-24(22-15-17-23(31-3)18-16-22)27(28(32-4)26(25)30-29)34-20-14-12-10-8-6-2/h15-18,21,29H,5-14,19-20H2,1-4H3/p+1.
What are the key properties of [3,6-diheptoxy-2-methoxy-4-(4-methoxyphenyl)phenyl]iminoazanium?
[3,6-diheptoxy-2-methoxy-4-(4-methoxyphenyl)phenyl]iminoazanium has a molecular weight of 471.66 g/mol, XLogP of 6.91, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6-diheptoxy-2-methoxy-4-(4-methoxyphenyl)phenyl]iminoazanium is sourced from PubChem (CID 20729291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).