N,N'-bis[3-(thiophen-2-ylmethylamino)propyl]heptane-1,7-diamine;tetrahydrochloride

C23H44Cl4N4S2 — CID 14791339

IUPACN,N'-bis[3-(thiophen-2-ylmethylamino)propyl]heptane-1,7-diamine;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.c1csc(CNCCCNCCCCCCCNCCCNCc2cccs2)c1
InChIInChI=1S/C23H40N4S2.4ClH/c1(2-4-12-24-14-8-16-26-20-22-10-6-18-28-22)3-5-13-25-15-9-17-27-21-23-11-7-19-29-23;;;;/h6-7,10-11,18-19,24-27H,1-5,8-9,12-17,20-21H2;4*1H
InChIKeyBVAAVWMTADZLTL-UHFFFAOYSA-N
MW582.58 g/mol
LogP6.29
Rot. Bonds20

About N,N'-bis[3-(thiophen-2-ylmethylamino)propyl]heptane-1,7-diamine;tetrahydrochloride

N,N'-bis[3-(thiophen-2-ylmethylamino)propyl]heptane-1,7-diamine;tetrahydrochloride (PubChem CID 14791339) has the molecular formula C23H44Cl4N4S2 and a molecular weight of 582.58 g/mol. Its IUPAC name is N,N'-bis[3-(thiophen-2-ylmethylamino)propyl]heptane-1,7-diamine;tetrahydrochloride.

Molecular Properties

Compound NameN,N'-bis[3-(thiophen-2-ylmethylamino)propyl]heptane-1,7-diamine;tetrahydrochloride
PubChem CID14791339
Molecular FormulaC23H44Cl4N4S2
Molecular Weight582.58 g/mol
Exact Mass580.18
IUPAC NameN,N'-bis[3-(thiophen-2-ylmethylamino)propyl]heptane-1,7-diamine;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.c1csc(CNCCCNCCCCCCCNCCCNCc2cccs2)c1
InChIInChI=1S/C23H40N4S2.4ClH/c1(2-4-12-24-14-8-16-26-20-22-10-6-18-28-22)3-5-13-25-15-9-17-27-21-23-11-7-19-29-23;;;;/h6-7,10-11,18-19,24-27H,1-5,8-9,12-17,20-21H2;4*1H
InChIKeyBVAAVWMTADZLTL-UHFFFAOYSA-N
XLogP6.29
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.58
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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,N'-bis[3-(thiophen-2-ylmethylamino)propyl]heptane-1,7-diamine;tetrahydrochloride?
The IUPAC name of N,N'-bis[3-(thiophen-2-ylmethylamino)propyl]heptane-1,7-diamine;tetrahydrochloride (CID 14791339) is N,N'-bis[3-(thiophen-2-ylmethylamino)propyl]heptane-1,7-diamine;tetrahydrochloride.
What is the SMILES notation for N,N'-bis[3-(thiophen-2-ylmethylamino)propyl]heptane-1,7-diamine;tetrahydrochloride?
The canonical SMILES for N,N'-bis[3-(thiophen-2-ylmethylamino)propyl]heptane-1,7-diamine;tetrahydrochloride is Cl.Cl.Cl.Cl.c1csc(CNCCCNCCCCCCCNCCCNCc2cccs2)c1.
What is the InChIKey of N,N'-bis[3-(thiophen-2-ylmethylamino)propyl]heptane-1,7-diamine;tetrahydrochloride?
The InChIKey is BVAAVWMTADZLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4S2.4ClH/c1(2-4-12-24-14-8-16-26-20-22-10-6-18-28-22)3-5-13-25-15-9-17-27-21-23-11-7-19-29-23;;;;/h6-7,10-11,18-19,24-27H,1-5,8-9,12-17,20-21H2;4*1H.
What are the key properties of N,N'-bis[3-(thiophen-2-ylmethylamino)propyl]heptane-1,7-diamine;tetrahydrochloride?
N,N'-bis[3-(thiophen-2-ylmethylamino)propyl]heptane-1,7-diamine;tetrahydrochloride has a molecular weight of 582.58 g/mol, XLogP of 6.29, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-(thiophen-2-ylmethylamino)propyl]heptane-1,7-diamine;tetrahydrochloride is sourced from PubChem (CID 14791339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).