N'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(2-thiophen-3-ylethyl)hexane-1,6-diamine;dihydrochloride

C27H44Cl2N2O2S — CID 18925361

IUPACN'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(2-thiophen-3-ylethyl)hexane-1,6-diamine;dihydrochloride
SMILESCCCN(CCCCCCNCCc1ccsc1)C1CCc2c(ccc(OC)c2OC)C1.Cl.Cl
InChIInChI=1S/C27H42N2O2S.2ClH/c1-4-17-29(18-8-6-5-7-15-28-16-13-22-14-19-32-21-22)24-10-11-25-23(20-24)9-12-26(30-2)27(25)31-3;;/h9,12,14,19,21,24,28H,4-8,10-11,13,15-18,20H2,1-3H3;2*1H
InChIKeyHJYFEWBUYWMKHQ-UHFFFAOYSA-N
MW531.63 g/mol
LogP6.57
Rot. Bonds15

About N'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(2-thiophen-3-ylethyl)hexane-1,6-diamine;dihydrochloride

N'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(2-thiophen-3-ylethyl)hexane-1,6-diamine;dihydrochloride (PubChem CID 18925361) has the molecular formula C27H44Cl2N2O2S and a molecular weight of 531.63 g/mol. Its IUPAC name is N'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(2-thiophen-3-ylethyl)hexane-1,6-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(2-thiophen-3-ylethyl)hexane-1,6-diamine;dihydrochloride
PubChem CID18925361
Molecular FormulaC27H44Cl2N2O2S
Molecular Weight531.63 g/mol
Exact Mass530.25
IUPAC NameN'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(2-thiophen-3-ylethyl)hexane-1,6-diamine;dihydrochloride
SMILESCCCN(CCCCCCNCCc1ccsc1)C1CCc2c(ccc(OC)c2OC)C1.Cl.Cl
InChIInChI=1S/C27H42N2O2S.2ClH/c1-4-17-29(18-8-6-5-7-15-28-16-13-22-14-19-32-21-22)24-10-11-25-23(20-24)9-12-26(30-2)27(25)31-3;;/h9,12,14,19,21,24,28H,4-8,10-11,13,15-18,20H2,1-3H3;2*1H
InChIKeyHJYFEWBUYWMKHQ-UHFFFAOYSA-N
XLogP6.57
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(2-thiophen-3-ylethyl)hexane-1,6-diamine;dihydrochloride?
The IUPAC name of N'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(2-thiophen-3-ylethyl)hexane-1,6-diamine;dihydrochloride (CID 18925361) is N'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(2-thiophen-3-ylethyl)hexane-1,6-diamine;dihydrochloride.
What is the SMILES notation for N'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(2-thiophen-3-ylethyl)hexane-1,6-diamine;dihydrochloride?
The canonical SMILES for N'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(2-thiophen-3-ylethyl)hexane-1,6-diamine;dihydrochloride is CCCN(CCCCCCNCCc1ccsc1)C1CCc2c(ccc(OC)c2OC)C1.Cl.Cl.
What is the InChIKey of N'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(2-thiophen-3-ylethyl)hexane-1,6-diamine;dihydrochloride?
The InChIKey is HJYFEWBUYWMKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O2S.2ClH/c1-4-17-29(18-8-6-5-7-15-28-16-13-22-14-19-32-21-22)24-10-11-25-23(20-24)9-12-26(30-2)27(25)31-3;;/h9,12,14,19,21,24,28H,4-8,10-11,13,15-18,20H2,1-3H3;2*1H.
What are the key properties of N'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(2-thiophen-3-ylethyl)hexane-1,6-diamine;dihydrochloride?
N'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(2-thiophen-3-ylethyl)hexane-1,6-diamine;dihydrochloride has a molecular weight of 531.63 g/mol, XLogP of 6.57, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(2-thiophen-3-ylethyl)hexane-1,6-diamine;dihydrochloride is sourced from PubChem (CID 18925361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).