N,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]heptane-1,7-diamine;tetrahydrochloride

C29H52Cl4N4S2 — CID 14791334

IUPACN,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]heptane-1,7-diamine;tetrahydrochloride
SMILESCSc1ccc(CNCCCNCCCCCCCNCCCNCc2ccc(SC)cc2)cc1.Cl.Cl.Cl.Cl
InChIInChI=1S/C29H48N4S2.4ClH/c1-34-28-14-10-26(11-15-28)24-32-22-8-20-30-18-6-4-3-5-7-19-31-21-9-23-33-25-27-12-16-29(35-2)17-13-27;;;;/h10-17,30-33H,3-9,18-25H2,1-2H3;4*1H
InChIKeyMMVHRGIDWUCXHP-UHFFFAOYSA-N
MW662.71 g/mol
LogP7.61
Rot. Bonds22

About N,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]heptane-1,7-diamine;tetrahydrochloride

N,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]heptane-1,7-diamine;tetrahydrochloride (PubChem CID 14791334) has the molecular formula C29H52Cl4N4S2 and a molecular weight of 662.71 g/mol. Its IUPAC name is N,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]heptane-1,7-diamine;tetrahydrochloride.

Molecular Properties

Compound NameN,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]heptane-1,7-diamine;tetrahydrochloride
PubChem CID14791334
Molecular FormulaC29H52Cl4N4S2
Molecular Weight662.71 g/mol
Exact Mass660.24
IUPAC NameN,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]heptane-1,7-diamine;tetrahydrochloride
SMILESCSc1ccc(CNCCCNCCCCCCCNCCCNCc2ccc(SC)cc2)cc1.Cl.Cl.Cl.Cl
InChIInChI=1S/C29H48N4S2.4ClH/c1-34-28-14-10-26(11-15-28)24-32-22-8-20-30-18-6-4-3-5-7-19-31-21-9-23-33-25-27-12-16-29(35-2)17-13-27;;;;/h10-17,30-33H,3-9,18-25H2,1-2H3;4*1H
InChIKeyMMVHRGIDWUCXHP-UHFFFAOYSA-N
XLogP7.61
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.71
LogP ≤ 57.61
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-[(4-methylsulfanylphenyl)methylamino]propyl]heptane-1,7-diamine;tetrahydrochloride?
The IUPAC name of N,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]heptane-1,7-diamine;tetrahydrochloride (CID 14791334) is N,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]heptane-1,7-diamine;tetrahydrochloride.
What is the SMILES notation for N,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]heptane-1,7-diamine;tetrahydrochloride?
The canonical SMILES for N,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]heptane-1,7-diamine;tetrahydrochloride is CSc1ccc(CNCCCNCCCCCCCNCCCNCc2ccc(SC)cc2)cc1.Cl.Cl.Cl.Cl.
What is the InChIKey of N,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]heptane-1,7-diamine;tetrahydrochloride?
The InChIKey is MMVHRGIDWUCXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N4S2.4ClH/c1-34-28-14-10-26(11-15-28)24-32-22-8-20-30-18-6-4-3-5-7-19-31-21-9-23-33-25-27-12-16-29(35-2)17-13-27;;;;/h10-17,30-33H,3-9,18-25H2,1-2H3;4*1H.
What are the key properties of N,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]heptane-1,7-diamine;tetrahydrochloride?
N,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]heptane-1,7-diamine;tetrahydrochloride has a molecular weight of 662.71 g/mol, XLogP of 7.61, 22 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]heptane-1,7-diamine;tetrahydrochloride is sourced from PubChem (CID 14791334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).