N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(3-methoxyphenyl)ethyl]-N'-propylhexane-1,6-diamine;dihydrochloride

C30H48Cl2N2O3 — CID 70065567

IUPACN'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(3-methoxyphenyl)ethyl]-N'-propylhexane-1,6-diamine;dihydrochloride
SMILESCCCN(CCCCCCNCCc1cccc(OC)c1)[C@H]1CCc2c(ccc(OC)c2OC)C1.Cl.Cl
InChIInChI=1S/C30H46N2O3.2ClH/c1-5-20-32(26-14-15-28-25(23-26)13-16-29(34-3)30(28)35-4)21-9-7-6-8-18-31-19-17-24-11-10-12-27(22-24)33-2;;/h10-13,16,22,26,31H,5-9,14-15,17-21,23H2,1-4H3;2*1H/t26-;;/m0../s1
InChIKeyRIWKTUDCJRQXNA-ROPHLPQBSA-N
MW555.63 g/mol
LogP6.52
Rot. Bonds16

About N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(3-methoxyphenyl)ethyl]-N'-propylhexane-1,6-diamine;dihydrochloride

N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(3-methoxyphenyl)ethyl]-N'-propylhexane-1,6-diamine;dihydrochloride (PubChem CID 70065567) has the molecular formula C30H48Cl2N2O3 and a molecular weight of 555.63 g/mol. Its IUPAC name is N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(3-methoxyphenyl)ethyl]-N'-propylhexane-1,6-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(3-methoxyphenyl)ethyl]-N'-propylhexane-1,6-diamine;dihydrochloride
PubChem CID70065567
Molecular FormulaC30H48Cl2N2O3
Molecular Weight555.63 g/mol
Exact Mass554.30
IUPAC NameN'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(3-methoxyphenyl)ethyl]-N'-propylhexane-1,6-diamine;dihydrochloride
SMILESCCCN(CCCCCCNCCc1cccc(OC)c1)[C@H]1CCc2c(ccc(OC)c2OC)C1.Cl.Cl
InChIInChI=1S/C30H46N2O3.2ClH/c1-5-20-32(26-14-15-28-25(23-26)13-16-29(34-3)30(28)35-4)21-9-7-6-8-18-31-19-17-24-11-10-12-27(22-24)33-2;;/h10-13,16,22,26,31H,5-9,14-15,17-21,23H2,1-4H3;2*1H/t26-;;/m0../s1
InChIKeyRIWKTUDCJRQXNA-ROPHLPQBSA-N
XLogP6.52
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.63
LogP ≤ 56.52
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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Related Compounds

N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(4-methoxyphenyl)ethyl]-N'-propylhexane-1,6-diamine
CID 70065669
N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(4-methoxy-3-methylphenyl)ethyl]-N'-propylhexane-1,6-diamine
CID 22878023
N-[3-(3,4-dimethoxyphenyl)propyl]-N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N'-propylhexane-1,6-diamine
CID 22878060
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
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
2-chloro-4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]phenol
CID 22878010
4-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-2-nitrophenol
CID 22878026
5-[2-[6-[[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]-1,2-oxazol-3-one
CID 22885427
6-[2-[6-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]-3H-1,3-benzothiazol-2-one;dihydrochloride
CID 22906129
(6S)-6-[6-[2-(3-hydroxyphenyl)ethylamino]hexyl-propylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol;dihydrobromide
CID 70066132
4-[2-[6-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexylamino]ethyl]benzene-1,2-diol
CID 23211625
6-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]hexanoic acid
CID 23224897

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(3-methoxyphenyl)ethyl]-N'-propylhexane-1,6-diamine;dihydrochloride?
The IUPAC name of N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(3-methoxyphenyl)ethyl]-N'-propylhexane-1,6-diamine;dihydrochloride (CID 70065567) is N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(3-methoxyphenyl)ethyl]-N'-propylhexane-1,6-diamine;dihydrochloride.
What is the SMILES notation for N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(3-methoxyphenyl)ethyl]-N'-propylhexane-1,6-diamine;dihydrochloride?
The canonical SMILES for N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(3-methoxyphenyl)ethyl]-N'-propylhexane-1,6-diamine;dihydrochloride is CCCN(CCCCCCNCCc1cccc(OC)c1)[C@H]1CCc2c(ccc(OC)c2OC)C1.Cl.Cl.
What is the InChIKey of N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(3-methoxyphenyl)ethyl]-N'-propylhexane-1,6-diamine;dihydrochloride?
The InChIKey is RIWKTUDCJRQXNA-ROPHLPQBSA-N. The full InChI is InChI=1S/C30H46N2O3.2ClH/c1-5-20-32(26-14-15-28-25(23-26)13-16-29(34-3)30(28)35-4)21-9-7-6-8-18-31-19-17-24-11-10-12-27(22-24)33-2;;/h10-13,16,22,26,31H,5-9,14-15,17-21,23H2,1-4H3;2*1H/t26-;;/m0../s1.
What are the key properties of N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(3-methoxyphenyl)ethyl]-N'-propylhexane-1,6-diamine;dihydrochloride?
N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(3-methoxyphenyl)ethyl]-N'-propylhexane-1,6-diamine;dihydrochloride has a molecular weight of 555.63 g/mol, XLogP of 6.52, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-(3-methoxyphenyl)ethyl]-N'-propylhexane-1,6-diamine;dihydrochloride is sourced from PubChem (CID 70065567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).