4,5-dioctoxybenzene-1,2-diamine;dihydrochloride

C22H42Cl2N2O2 — CID 71614381

IUPAC4,5-dioctoxybenzene-1,2-diamine;dihydrochloride
SMILESCCCCCCCCOc1cc(N)c(N)cc1OCCCCCCCC.Cl.Cl
InChIInChI=1S/C22H40N2O2.2ClH/c1-3-5-7-9-11-13-15-25-21-17-19(23)20(24)18-22(21)26-16-14-12-10-8-6-4-2;;/h17-18H,3-16,23-24H2,1-2H3;2*1H
InChIKeyFALDZSKRETTYJK-UHFFFAOYSA-N
MW437.50 g/mol
LogP7.17
Rot. Bonds16

About 4,5-dioctoxybenzene-1,2-diamine;dihydrochloride

4,5-dioctoxybenzene-1,2-diamine;dihydrochloride (PubChem CID 71614381) has the molecular formula C22H42Cl2N2O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 4,5-dioctoxybenzene-1,2-diamine;dihydrochloride.

Molecular Properties

Compound Name4,5-dioctoxybenzene-1,2-diamine;dihydrochloride
PubChem CID71614381
Molecular FormulaC22H42Cl2N2O2
Molecular Weight437.50 g/mol
Exact Mass436.26
IUPAC Name4,5-dioctoxybenzene-1,2-diamine;dihydrochloride
SMILESCCCCCCCCOc1cc(N)c(N)cc1OCCCCCCCC.Cl.Cl
InChIInChI=1S/C22H40N2O2.2ClH/c1-3-5-7-9-11-13-15-25-21-17-19(23)20(24)18-22(21)26-16-14-12-10-8-6-4-2;;/h17-18H,3-16,23-24H2,1-2H3;2*1H
InChIKeyFALDZSKRETTYJK-UHFFFAOYSA-N
XLogP7.17
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2,4,5-tetrakis-decoxybenzene
CID 10556791
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
2-octoxyaniline
CID 14747235
1,2-dibromo-4,5-didecoxybenzene
CID 71339465
4-butoxy-5-fluorobenzene-1,2-diamine
CID 170437526
3-hexadecoxy-4-methylaniline
CID 57081496
4-heptoxybenzene-1,2-diamine
CID 54795786
2-amino-4-methoxy-5-pentoxybenzoic acid
CID 43380063
5-chloro-2-decoxyaniline
CID 55187694

Frequently Asked Questions

What is the IUPAC name of 4,5-dioctoxybenzene-1,2-diamine;dihydrochloride?
The IUPAC name of 4,5-dioctoxybenzene-1,2-diamine;dihydrochloride (CID 71614381) is 4,5-dioctoxybenzene-1,2-diamine;dihydrochloride.
What is the SMILES notation for 4,5-dioctoxybenzene-1,2-diamine;dihydrochloride?
The canonical SMILES for 4,5-dioctoxybenzene-1,2-diamine;dihydrochloride is CCCCCCCCOc1cc(N)c(N)cc1OCCCCCCCC.Cl.Cl.
What is the InChIKey of 4,5-dioctoxybenzene-1,2-diamine;dihydrochloride?
The InChIKey is FALDZSKRETTYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O2.2ClH/c1-3-5-7-9-11-13-15-25-21-17-19(23)20(24)18-22(21)26-16-14-12-10-8-6-4-2;;/h17-18H,3-16,23-24H2,1-2H3;2*1H.
What are the key properties of 4,5-dioctoxybenzene-1,2-diamine;dihydrochloride?
4,5-dioctoxybenzene-1,2-diamine;dihydrochloride has a molecular weight of 437.50 g/mol, XLogP of 7.17, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dioctoxybenzene-1,2-diamine;dihydrochloride is sourced from PubChem (CID 71614381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).