N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfonyl]propan-1-amine;dihydrochloride

C30H50Cl2N2O6S — CID 14346565

IUPACN-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfonyl]propan-1-amine;dihydrochloride
SMILESCCc1c(CCNCCCS(=O)(=O)CCCNCCc2ccc(OC)c(OC)c2CC)ccc(OC)c1OC.Cl.Cl
InChIInChI=1S/C30H48N2O6S.2ClH/c1-7-25-23(11-13-27(35-3)29(25)37-5)15-19-31-17-9-21-39(33,34)22-10-18-32-20-16-24-12-14-28(36-4)30(38-6)26(24)8-2;;/h11-14,31-32H,7-10,15-22H2,1-6H3;2*1H
InChIKeyACPIEIDKUOGCCT-UHFFFAOYSA-N
MW637.71 g/mol
LogP4.85
Rot. Bonds20

About N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfonyl]propan-1-amine;dihydrochloride

N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfonyl]propan-1-amine;dihydrochloride (PubChem CID 14346565) has the molecular formula C30H50Cl2N2O6S and a molecular weight of 637.71 g/mol. Its IUPAC name is N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfonyl]propan-1-amine;dihydrochloride.

Molecular Properties

Compound NameN-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfonyl]propan-1-amine;dihydrochloride
PubChem CID14346565
Molecular FormulaC30H50Cl2N2O6S
Molecular Weight637.71 g/mol
Exact Mass636.28
IUPAC NameN-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfonyl]propan-1-amine;dihydrochloride
SMILESCCc1c(CCNCCCS(=O)(=O)CCCNCCc2ccc(OC)c(OC)c2CC)ccc(OC)c1OC.Cl.Cl
InChIInChI=1S/C30H48N2O6S.2ClH/c1-7-25-23(11-13-27(35-3)29(25)37-5)15-19-31-17-9-21-39(33,34)22-10-18-32-20-16-24-12-14-28(36-4)30(38-6)26(24)8-2;;/h11-14,31-32H,7-10,15-22H2,1-6H3;2*1H
InChIKeyACPIEIDKUOGCCT-UHFFFAOYSA-N
XLogP4.85
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.71
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfonyl]propan-1-amine;dihydrochloride?
The IUPAC name of N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfonyl]propan-1-amine;dihydrochloride (CID 14346565) is N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfonyl]propan-1-amine;dihydrochloride.
What is the SMILES notation for N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfonyl]propan-1-amine;dihydrochloride?
The canonical SMILES for N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfonyl]propan-1-amine;dihydrochloride is CCc1c(CCNCCCS(=O)(=O)CCCNCCc2ccc(OC)c(OC)c2CC)ccc(OC)c1OC.Cl.Cl.
What is the InChIKey of N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfonyl]propan-1-amine;dihydrochloride?
The InChIKey is ACPIEIDKUOGCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N2O6S.2ClH/c1-7-25-23(11-13-27(35-3)29(25)37-5)15-19-31-17-9-21-39(33,34)22-10-18-32-20-16-24-12-14-28(36-4)30(38-6)26(24)8-2;;/h11-14,31-32H,7-10,15-22H2,1-6H3;2*1H.
What are the key properties of N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfonyl]propan-1-amine;dihydrochloride?
N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfonyl]propan-1-amine;dihydrochloride has a molecular weight of 637.71 g/mol, XLogP of 4.85, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-ethyl-3,4-dimethoxyphenyl)ethyl]-3-[3-[2-(2-ethyl-3,4-dimethoxyphenyl)ethylamino]propylsulfonyl]propan-1-amine;dihydrochloride is sourced from PubChem (CID 14346565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).