N,N,N'-trimethyl-N'-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]ethane-1,2-diamine;dihydrochloride

C30H40Cl2N2O — CID 18361575

IUPACN,N,N'-trimethyl-N'-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]ethane-1,2-diamine;dihydrochloride
SMILESCN(C)CCN(C)CCC1CCc2cc(OCc3ccc(-c4ccccc4)cc3)ccc2C1.Cl.Cl
InChIInChI=1S/C30H38N2O.2ClH/c1-31(2)19-20-32(3)18-17-24-9-14-29-22-30(16-15-28(29)21-24)33-23-25-10-12-27(13-11-25)26-7-5-4-6-8-26;;/h4-8,10-13,15-16,22,24H,9,14,17-21,23H2,1-3H3;2*1H
InChIKeyPLZPHXAJKBELJV-UHFFFAOYSA-N
MW515.57 g/mol
LogP6.76
Rot. Bonds10

About N,N,N'-trimethyl-N'-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]ethane-1,2-diamine;dihydrochloride

N,N,N'-trimethyl-N'-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]ethane-1,2-diamine;dihydrochloride (PubChem CID 18361575) has the molecular formula C30H40Cl2N2O and a molecular weight of 515.57 g/mol. Its IUPAC name is N,N,N'-trimethyl-N'-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]ethane-1,2-diamine;dihydrochloride.

Molecular Properties

Compound NameN,N,N'-trimethyl-N'-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]ethane-1,2-diamine;dihydrochloride
PubChem CID18361575
Molecular FormulaC30H40Cl2N2O
Molecular Weight515.57 g/mol
Exact Mass514.25
IUPAC NameN,N,N'-trimethyl-N'-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]ethane-1,2-diamine;dihydrochloride
SMILESCN(C)CCN(C)CCC1CCc2cc(OCc3ccc(-c4ccccc4)cc3)ccc2C1.Cl.Cl
InChIInChI=1S/C30H38N2O.2ClH/c1-31(2)19-20-32(3)18-17-24-9-14-29-22-30(16-15-28(29)21-24)33-23-25-10-12-27(13-11-25)26-7-5-4-6-8-26;;/h4-8,10-13,15-16,22,24H,9,14,17-21,23H2,1-3H3;2*1H
InChIKeyPLZPHXAJKBELJV-UHFFFAOYSA-N
XLogP6.76
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N,N'-trimethyl-N'-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]ethane-1,2-diamine;dihydrochloride?
The IUPAC name of N,N,N'-trimethyl-N'-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]ethane-1,2-diamine;dihydrochloride (CID 18361575) is N,N,N'-trimethyl-N'-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]ethane-1,2-diamine;dihydrochloride.
What is the SMILES notation for N,N,N'-trimethyl-N'-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]ethane-1,2-diamine;dihydrochloride?
The canonical SMILES for N,N,N'-trimethyl-N'-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]ethane-1,2-diamine;dihydrochloride is CN(C)CCN(C)CCC1CCc2cc(OCc3ccc(-c4ccccc4)cc3)ccc2C1.Cl.Cl.
What is the InChIKey of N,N,N'-trimethyl-N'-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]ethane-1,2-diamine;dihydrochloride?
The InChIKey is PLZPHXAJKBELJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O.2ClH/c1-31(2)19-20-32(3)18-17-24-9-14-29-22-30(16-15-28(29)21-24)33-23-25-10-12-27(13-11-25)26-7-5-4-6-8-26;;/h4-8,10-13,15-16,22,24H,9,14,17-21,23H2,1-3H3;2*1H.
What are the key properties of N,N,N'-trimethyl-N'-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]ethane-1,2-diamine;dihydrochloride?
N,N,N'-trimethyl-N'-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]ethane-1,2-diamine;dihydrochloride has a molecular weight of 515.57 g/mol, XLogP of 6.76, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N'-trimethyl-N'-[2-[6-[(4-phenylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]ethyl]ethane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 18361575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).