N'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(3-pyridin-3-ylpropyl)hexane-1,6-diamine;trihydrochloride

C29H48Cl3N3O2 — CID 70064992

IUPACN'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(3-pyridin-3-ylpropyl)hexane-1,6-diamine;trihydrochloride
SMILESCCCN(CCCCCCNCCCc1cccnc1)C1CCc2c(ccc(OC)c2OC)C1.Cl.Cl.Cl
InChIInChI=1S/C29H45N3O2.3ClH/c1-4-20-32(26-14-15-27-25(22-26)13-16-28(33-2)29(27)34-3)21-8-6-5-7-17-30-18-9-11-24-12-10-19-31-23-24;;;/h10,12-13,16,19,23,26,30H,4-9,11,14-15,17-18,20-22H2,1-3H3;3*1H
InChIKeyVDJACJCEKYETBA-UHFFFAOYSA-N
MW577.08 g/mol
LogP6.72
Rot. Bonds16

About N'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(3-pyridin-3-ylpropyl)hexane-1,6-diamine;trihydrochloride

N'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(3-pyridin-3-ylpropyl)hexane-1,6-diamine;trihydrochloride (PubChem CID 70064992) has the molecular formula C29H48Cl3N3O2 and a molecular weight of 577.08 g/mol. Its IUPAC name is N'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(3-pyridin-3-ylpropyl)hexane-1,6-diamine;trihydrochloride.

Molecular Properties

Compound NameN'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(3-pyridin-3-ylpropyl)hexane-1,6-diamine;trihydrochloride
PubChem CID70064992
Molecular FormulaC29H48Cl3N3O2
Molecular Weight577.08 g/mol
Exact Mass575.28
IUPAC NameN'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(3-pyridin-3-ylpropyl)hexane-1,6-diamine;trihydrochloride
SMILESCCCN(CCCCCCNCCCc1cccnc1)C1CCc2c(ccc(OC)c2OC)C1.Cl.Cl.Cl
InChIInChI=1S/C29H45N3O2.3ClH/c1-4-20-32(26-14-15-27-25(22-26)13-16-28(33-2)29(27)34-3)21-8-6-5-7-17-30-18-9-11-24-12-10-19-31-23-24;;;/h10,12-13,16,19,23,26,30H,4-9,11,14-15,17-18,20-22H2,1-3H3;3*1H
InChIKeyVDJACJCEKYETBA-UHFFFAOYSA-N
XLogP6.72
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.08
LogP ≤ 56.72
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-(3-pyridin-3-ylpropyl)hexane-1,6-diamine;trihydrochloride?
The IUPAC name of N'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(3-pyridin-3-ylpropyl)hexane-1,6-diamine;trihydrochloride (CID 70064992) is N'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(3-pyridin-3-ylpropyl)hexane-1,6-diamine;trihydrochloride.
What is the SMILES notation for N'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(3-pyridin-3-ylpropyl)hexane-1,6-diamine;trihydrochloride?
The canonical SMILES for N'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(3-pyridin-3-ylpropyl)hexane-1,6-diamine;trihydrochloride is CCCN(CCCCCCNCCCc1cccnc1)C1CCc2c(ccc(OC)c2OC)C1.Cl.Cl.Cl.
What is the InChIKey of N'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(3-pyridin-3-ylpropyl)hexane-1,6-diamine;trihydrochloride?
The InChIKey is VDJACJCEKYETBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N3O2.3ClH/c1-4-20-32(26-14-15-27-25(22-26)13-16-28(33-2)29(27)34-3)21-8-6-5-7-17-30-18-9-11-24-12-10-19-31-23-24;;;/h10,12-13,16,19,23,26,30H,4-9,11,14-15,17-18,20-22H2,1-3H3;3*1H.
What are the key properties of N'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(3-pyridin-3-ylpropyl)hexane-1,6-diamine;trihydrochloride?
N'-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-N'-propyl-N-(3-pyridin-3-ylpropyl)hexane-1,6-diamine;trihydrochloride has a molecular weight of 577.08 g/mol, XLogP of 6.72, 16 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-(3-pyridin-3-ylpropyl)hexane-1,6-diamine;trihydrochloride is sourced from PubChem (CID 70064992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).