6-[6-[3-(3,4-dihydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol

C28H42N2O4 — CID 22906017

IUPAC6-[6-[3-(3,4-dihydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
SMILESCCCN(CCCCCCNCCCc1ccc(O)c(O)c1)C1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C28H42N2O4/c1-2-17-30(23-11-12-24-22(20-23)10-14-26(32)28(24)34)18-6-4-3-5-15-29-16-7-8-21-9-13-25(31)27(33)19-21/h9-10,13-14,19,23,29,31-34H,2-8,11-12,15-18,20H2,1H3
InChIKeyNDPKHIJEEOWRDV-UHFFFAOYSA-N
MW470.65 g/mol
LogP4.86
Rot. Bonds14

About 6-[6-[3-(3,4-dihydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol

6-[6-[3-(3,4-dihydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol (PubChem CID 22906017) has the molecular formula C28H42N2O4 and a molecular weight of 470.65 g/mol. Its IUPAC name is 6-[6-[3-(3,4-dihydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol.

Molecular Properties

Compound Name6-[6-[3-(3,4-dihydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
PubChem CID22906017
Molecular FormulaC28H42N2O4
Molecular Weight470.65 g/mol
Exact Mass470.31
IUPAC Name6-[6-[3-(3,4-dihydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
SMILESCCCN(CCCCCCNCCCc1ccc(O)c(O)c1)C1CCc2c(ccc(O)c2O)C1
InChIInChI=1S/C28H42N2O4/c1-2-17-30(23-11-12-24-22(20-23)10-14-26(32)28(24)34)18-6-4-3-5-15-29-16-7-8-21-9-13-25(31)27(33)19-21/h9-10,13-14,19,23,29,31-34H,2-8,11-12,15-18,20H2,1H3
InChIKeyNDPKHIJEEOWRDV-UHFFFAOYSA-N
XLogP4.86
TPSA96.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.65
LogP ≤ 54.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[3-(3,4-dihydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The IUPAC name of 6-[6-[3-(3,4-dihydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol (CID 22906017) is 6-[6-[3-(3,4-dihydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol.
What is the SMILES notation for 6-[6-[3-(3,4-dihydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The canonical SMILES for 6-[6-[3-(3,4-dihydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol is CCCN(CCCCCCNCCCc1ccc(O)c(O)c1)C1CCc2c(ccc(O)c2O)C1.
What is the InChIKey of 6-[6-[3-(3,4-dihydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
The InChIKey is NDPKHIJEEOWRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O4/c1-2-17-30(23-11-12-24-22(20-23)10-14-26(32)28(24)34)18-6-4-3-5-15-29-16-7-8-21-9-13-25(31)27(33)19-21/h9-10,13-14,19,23,29,31-34H,2-8,11-12,15-18,20H2,1H3.
What are the key properties of 6-[6-[3-(3,4-dihydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol?
6-[6-[3-(3,4-dihydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol has a molecular weight of 470.65 g/mol, XLogP of 4.86, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[3-(3,4-dihydroxyphenyl)propylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol is sourced from PubChem (CID 22906017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).