N'-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-[(3-methoxy-2-pyridinyl)oxy]ethyl]-N'-propylhexane-1,6-diamine;trihydrochloride

C41H56Cl3N3O4 — CID 18707440

IUPACN'-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-[(3-methoxy-2-pyridinyl)oxy]ethyl]-N'-propylhexane-1,6-diamine;trihydrochloride
SMILESCCCN(CCCCCCNCCOc1ncccc1OC)C1CCc2c(ccc(OCc3ccccc3)c2OCc2ccccc2)C1.Cl.Cl.Cl
InChIInChI=1S/C41H53N3O4.3ClH/c1-3-27-44(28-13-5-4-12-24-42-26-29-46-41-39(45-2)19-14-25-43-41)36-21-22-37-35(30-36)20-23-38(47-31-33-15-8-6-9-16-33)40(37)48-32-34-17-10-7-11-18-34;;;/h6-11,14-20,23,25,36,42H,3-5,12-13,21-22,24,26-32H2,1-2H3;3*1H
InChIKeyZFBKXCCCLKJCCZ-UHFFFAOYSA-N
MW761.28 g/mol
LogP9.31
Rot. Bonds21

About N'-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-[(3-methoxy-2-pyridinyl)oxy]ethyl]-N'-propylhexane-1,6-diamine;trihydrochloride

N'-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-[(3-methoxy-2-pyridinyl)oxy]ethyl]-N'-propylhexane-1,6-diamine;trihydrochloride (PubChem CID 18707440) has the molecular formula C41H56Cl3N3O4 and a molecular weight of 761.28 g/mol. Its IUPAC name is N'-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-[(3-methoxy-2-pyridinyl)oxy]ethyl]-N'-propylhexane-1,6-diamine;trihydrochloride.

Molecular Properties

Compound NameN'-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-[(3-methoxy-2-pyridinyl)oxy]ethyl]-N'-propylhexane-1,6-diamine;trihydrochloride
PubChem CID18707440
Molecular FormulaC41H56Cl3N3O4
Molecular Weight761.28 g/mol
Exact Mass759.33
IUPAC NameN'-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-[(3-methoxy-2-pyridinyl)oxy]ethyl]-N'-propylhexane-1,6-diamine;trihydrochloride
SMILESCCCN(CCCCCCNCCOc1ncccc1OC)C1CCc2c(ccc(OCc3ccccc3)c2OCc2ccccc2)C1.Cl.Cl.Cl
InChIInChI=1S/C41H53N3O4.3ClH/c1-3-27-44(28-13-5-4-12-24-42-26-29-46-41-39(45-2)19-14-25-43-41)36-21-22-37-35(30-36)20-23-38(47-31-33-15-8-6-9-16-33)40(37)48-32-34-17-10-7-11-18-34;;;/h6-11,14-20,23,25,36,42H,3-5,12-13,21-22,24,26-32H2,1-2H3;3*1H
InChIKeyZFBKXCCCLKJCCZ-UHFFFAOYSA-N
XLogP9.31
TPSA65.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.28
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-[(3-methoxy-2-pyridinyl)oxy]ethyl]-N'-propylhexane-1,6-diamine;trihydrochloride?
The IUPAC name of N'-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-[(3-methoxy-2-pyridinyl)oxy]ethyl]-N'-propylhexane-1,6-diamine;trihydrochloride (CID 18707440) is N'-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-[(3-methoxy-2-pyridinyl)oxy]ethyl]-N'-propylhexane-1,6-diamine;trihydrochloride.
What is the SMILES notation for N'-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-[(3-methoxy-2-pyridinyl)oxy]ethyl]-N'-propylhexane-1,6-diamine;trihydrochloride?
The canonical SMILES for N'-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-[(3-methoxy-2-pyridinyl)oxy]ethyl]-N'-propylhexane-1,6-diamine;trihydrochloride is CCCN(CCCCCCNCCOc1ncccc1OC)C1CCc2c(ccc(OCc3ccccc3)c2OCc2ccccc2)C1.Cl.Cl.Cl.
What is the InChIKey of N'-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-[(3-methoxy-2-pyridinyl)oxy]ethyl]-N'-propylhexane-1,6-diamine;trihydrochloride?
The InChIKey is ZFBKXCCCLKJCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N3O4.3ClH/c1-3-27-44(28-13-5-4-12-24-42-26-29-46-41-39(45-2)19-14-25-43-41)36-21-22-37-35(30-36)20-23-38(47-31-33-15-8-6-9-16-33)40(37)48-32-34-17-10-7-11-18-34;;;/h6-11,14-20,23,25,36,42H,3-5,12-13,21-22,24,26-32H2,1-2H3;3*1H.
What are the key properties of N'-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-[(3-methoxy-2-pyridinyl)oxy]ethyl]-N'-propylhexane-1,6-diamine;trihydrochloride?
N'-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-[(3-methoxy-2-pyridinyl)oxy]ethyl]-N'-propylhexane-1,6-diamine;trihydrochloride has a molecular weight of 761.28 g/mol, XLogP of 9.31, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5,6-bis(phenylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]-N-[2-[(3-methoxy-2-pyridinyl)oxy]ethyl]-N'-propylhexane-1,6-diamine;trihydrochloride is sourced from PubChem (CID 18707440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).