6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]ethyldisulfanyl]ethyl]hexan-1-amine;oxalic acid

C42H62N4O16S2 — CID 52947840

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]ethyldisulfanyl]ethyl]hexan-1-amine;oxalic acid
SMILESO=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.c1ccc2c(c1)CCN(CCCCCCNCCSSCCNCCCCCCN1CCc3ccccc3C1)C2
InChIInChI=1S/C34H54N4S2.4C2H2O4/c1(3-11-23-37-25-17-31-13-5-7-15-33(31)29-37)9-19-35-21-27-39-40-28-22-36-20-10-2-4-12-24-38-26-18-32-14-6-8-16-34(32)30-38;4*3-1(4)2(5)6/h5-8,13-16,35-36H,1-4,9-12,17-30H2;4*(H,3,4)(H,5,6)
InChIKeyOGEUZKOJQVAJEQ-UHFFFAOYSA-N
MW943.10 g/mol
LogP3.41
Rot. Bonds21

About 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]ethyldisulfanyl]ethyl]hexan-1-amine;oxalic acid

6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]ethyldisulfanyl]ethyl]hexan-1-amine;oxalic acid (PubChem CID 52947840) has the molecular formula C42H62N4O16S2 and a molecular weight of 943.10 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]ethyldisulfanyl]ethyl]hexan-1-amine;oxalic acid.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]ethyldisulfanyl]ethyl]hexan-1-amine;oxalic acid
PubChem CID52947840
Molecular FormulaC42H62N4O16S2
Molecular Weight943.10 g/mol
Exact Mass942.36
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]ethyldisulfanyl]ethyl]hexan-1-amine;oxalic acid
SMILESO=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.c1ccc2c(c1)CCN(CCCCCCNCCSSCCNCCCCCCN1CCc3ccccc3C1)C2
InChIInChI=1S/C34H54N4S2.4C2H2O4/c1(3-11-23-37-25-17-31-13-5-7-15-33(31)29-37)9-19-35-21-27-39-40-28-22-36-20-10-2-4-12-24-38-26-18-32-14-6-8-16-34(32)30-38;4*3-1(4)2(5)6/h5-8,13-16,35-36H,1-4,9-12,17-30H2;4*(H,3,4)(H,5,6)
InChIKeyOGEUZKOJQVAJEQ-UHFFFAOYSA-N
XLogP3.41
TPSA328.94 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.10
LogP ≤ 53.41
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]ethyldisulfanyl]ethyl]hexan-1-amine;oxalic acid?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]ethyldisulfanyl]ethyl]hexan-1-amine;oxalic acid (CID 52947840) is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]ethyldisulfanyl]ethyl]hexan-1-amine;oxalic acid.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]ethyldisulfanyl]ethyl]hexan-1-amine;oxalic acid?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]ethyldisulfanyl]ethyl]hexan-1-amine;oxalic acid is O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.c1ccc2c(c1)CCN(CCCCCCNCCSSCCNCCCCCCN1CCc3ccccc3C1)C2.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]ethyldisulfanyl]ethyl]hexan-1-amine;oxalic acid?
The InChIKey is OGEUZKOJQVAJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N4S2.4C2H2O4/c1(3-11-23-37-25-17-31-13-5-7-15-33(31)29-37)9-19-35-21-27-39-40-28-22-36-20-10-2-4-12-24-38-26-18-32-14-6-8-16-34(32)30-38;4*3-1(4)2(5)6/h5-8,13-16,35-36H,1-4,9-12,17-30H2;4*(H,3,4)(H,5,6).
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]ethyldisulfanyl]ethyl]hexan-1-amine;oxalic acid?
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]ethyldisulfanyl]ethyl]hexan-1-amine;oxalic acid has a molecular weight of 943.10 g/mol, XLogP of 3.41, 21 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-[2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexylamino]ethyldisulfanyl]ethyl]hexan-1-amine;oxalic acid is sourced from PubChem (CID 52947840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).