N,N'-diethyl-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]ethane-1,2-diamine;methanesulfonic acid

C36H50N4O12S2 — CID 10234366

IUPACN,N'-diethyl-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]ethane-1,2-diamine;methanesulfonic acid
SMILESCCN(CCN(CC)c1ccc(-c2cc(OC)c(OC)c(OC)c2)nc1)c1ccc(-c2cc(OC)c(OC)c(OC)c2)nc1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C34H42N4O6.2CH4O3S/c1-9-37(25-11-13-27(35-21-25)23-17-29(39-3)33(43-7)30(18-23)40-4)15-16-38(10-2)26-12-14-28(36-22-26)24-19-31(41-5)34(44-8)32(20-24)42-6;2*1-5(2,3)4/h11-14,17-22H,9-10,15-16H2,1-8H3;2*1H3,(H,2,3,4)
InChIKeyGPTDIHKOPZFSLV-UHFFFAOYSA-N
MW794.95 g/mol
LogP5.22
Rot. Bonds15

About N,N'-diethyl-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]ethane-1,2-diamine;methanesulfonic acid

N,N'-diethyl-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]ethane-1,2-diamine;methanesulfonic acid (PubChem CID 10234366) has the molecular formula C36H50N4O12S2 and a molecular weight of 794.95 g/mol. Its IUPAC name is N,N'-diethyl-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]ethane-1,2-diamine;methanesulfonic acid.

Molecular Properties

Compound NameN,N'-diethyl-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]ethane-1,2-diamine;methanesulfonic acid
PubChem CID10234366
Molecular FormulaC36H50N4O12S2
Molecular Weight794.95 g/mol
Exact Mass794.29
IUPAC NameN,N'-diethyl-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]ethane-1,2-diamine;methanesulfonic acid
SMILESCCN(CCN(CC)c1ccc(-c2cc(OC)c(OC)c(OC)c2)nc1)c1ccc(-c2cc(OC)c(OC)c(OC)c2)nc1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C34H42N4O6.2CH4O3S/c1-9-37(25-11-13-27(35-21-25)23-17-29(39-3)33(43-7)30(18-23)40-4)15-16-38(10-2)26-12-14-28(36-22-26)24-19-31(41-5)34(44-8)32(20-24)42-6;2*1-5(2,3)4/h11-14,17-22H,9-10,15-16H2,1-8H3;2*1H3,(H,2,3,4)
InChIKeyGPTDIHKOPZFSLV-UHFFFAOYSA-N
XLogP5.22
TPSA196.38 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.95
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-diethyl-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]ethane-1,2-diamine;methanesulfonic acid?
The IUPAC name of N,N'-diethyl-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]ethane-1,2-diamine;methanesulfonic acid (CID 10234366) is N,N'-diethyl-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]ethane-1,2-diamine;methanesulfonic acid.
What is the SMILES notation for N,N'-diethyl-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]ethane-1,2-diamine;methanesulfonic acid?
The canonical SMILES for N,N'-diethyl-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]ethane-1,2-diamine;methanesulfonic acid is CCN(CCN(CC)c1ccc(-c2cc(OC)c(OC)c(OC)c2)nc1)c1ccc(-c2cc(OC)c(OC)c(OC)c2)nc1.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of N,N'-diethyl-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]ethane-1,2-diamine;methanesulfonic acid?
The InChIKey is GPTDIHKOPZFSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O6.2CH4O3S/c1-9-37(25-11-13-27(35-21-25)23-17-29(39-3)33(43-7)30(18-23)40-4)15-16-38(10-2)26-12-14-28(36-22-26)24-19-31(41-5)34(44-8)32(20-24)42-6;2*1-5(2,3)4/h11-14,17-22H,9-10,15-16H2,1-8H3;2*1H3,(H,2,3,4).
What are the key properties of N,N'-diethyl-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]ethane-1,2-diamine;methanesulfonic acid?
N,N'-diethyl-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]ethane-1,2-diamine;methanesulfonic acid has a molecular weight of 794.95 g/mol, XLogP of 5.22, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diethyl-N,N'-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]ethane-1,2-diamine;methanesulfonic acid is sourced from PubChem (CID 10234366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).