N,N-dimethyl-2-[[26,27,28-tris[2-(dimethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethanamine;tetrahydrochloride

C44H64Cl4N4O4 — CID 57325396

IUPACN,N-dimethyl-2-[[26,27,28-tris[2-(dimethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethanamine;tetrahydrochloride
SMILESCN(C)CCOc1c2cccc1Cc1cccc(c1OCCN(C)C)Cc1cccc(c1OCCN(C)C)Cc1cccc(c1OCCN(C)C)C2.Cl.Cl.Cl.Cl
InChIInChI=1S/C44H60N4O4.4ClH/c1-45(2)21-25-49-41-33-13-9-14-34(41)30-36-16-11-18-38(43(36)51-27-23-47(5)6)32-40-20-12-19-39(44(40)52-28-24-48(7)8)31-37-17-10-15-35(29-33)42(37)50-26-22-46(3)4;;;;/h9-20H,21-32H2,1-8H3;4*1H
InChIKeyLSGLYQIMNJNTPV-UHFFFAOYSA-N
MW854.83 g/mol
LogP7.81
Rot. Bonds16

About N,N-dimethyl-2-[[26,27,28-tris[2-(dimethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethanamine;tetrahydrochloride

N,N-dimethyl-2-[[26,27,28-tris[2-(dimethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethanamine;tetrahydrochloride (PubChem CID 57325396) has the molecular formula C44H64Cl4N4O4 and a molecular weight of 854.83 g/mol. Its IUPAC name is N,N-dimethyl-2-[[26,27,28-tris[2-(dimethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethanamine;tetrahydrochloride.

Molecular Properties

Compound NameN,N-dimethyl-2-[[26,27,28-tris[2-(dimethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethanamine;tetrahydrochloride
PubChem CID57325396
Molecular FormulaC44H64Cl4N4O4
Molecular Weight854.83 g/mol
Exact Mass852.37
IUPAC NameN,N-dimethyl-2-[[26,27,28-tris[2-(dimethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethanamine;tetrahydrochloride
SMILESCN(C)CCOc1c2cccc1Cc1cccc(c1OCCN(C)C)Cc1cccc(c1OCCN(C)C)Cc1cccc(c1OCCN(C)C)C2.Cl.Cl.Cl.Cl
InChIInChI=1S/C44H60N4O4.4ClH/c1-45(2)21-25-49-41-33-13-9-14-34(41)30-36-16-11-18-38(43(36)51-27-23-47(5)6)32-40-20-12-19-39(44(40)52-28-24-48(7)8)31-37-17-10-15-35(29-33)42(37)50-26-22-46(3)4;;;;/h9-20H,21-32H2,1-8H3;4*1H
InChIKeyLSGLYQIMNJNTPV-UHFFFAOYSA-N
XLogP7.81
TPSA49.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.83
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N,N-dimethyl-2-[[26,27,28-tris[2-(dimethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethanamine;tetrahydrochloride with MolForge

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Related Compounds

25,26,27,28-tetrakis(2-ethoxyethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
CID 10484972
2-[[7-[2-(dimethylamino)ethoxy]-9H-fluoren-2-yl]oxy]-N,N-dimethylethanamine
CID 11393658
4-[[26,27,28-tris(3-cyanopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]butanenitrile
CID 22957564
N,N-dimethyl-2-(2-methyl-6-propan-2-ylphenoxy)ethanamine
CID 20679121
26,28-bis(6-sulfanylhexoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
CID 102208403
[2-[2-(dimethylamino)ethoxy]-3-methylphenyl]methanol
CID 112612503
26,28-bis(2-chloroethoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
CID 86082596
2-[2,6-bis(2-nitrophenyl)phenoxy]-N,N-dimethylethanamine
CID 156868330
(25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)methanol
CID 101010259
26,28-bis(4-chlorobutoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-25,27-diol
CID 135163291
3-[2-(dimethylamino)ethoxy]aniline;dihydrochloride
CID 66649609
25,27-bis(2-anthracen-9-yloxyethoxy)-26,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
CID 102427600

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[26,27,28-tris[2-(dimethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethanamine;tetrahydrochloride?
The IUPAC name of N,N-dimethyl-2-[[26,27,28-tris[2-(dimethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethanamine;tetrahydrochloride (CID 57325396) is N,N-dimethyl-2-[[26,27,28-tris[2-(dimethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethanamine;tetrahydrochloride.
What is the SMILES notation for N,N-dimethyl-2-[[26,27,28-tris[2-(dimethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethanamine;tetrahydrochloride?
The canonical SMILES for N,N-dimethyl-2-[[26,27,28-tris[2-(dimethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethanamine;tetrahydrochloride is CN(C)CCOc1c2cccc1Cc1cccc(c1OCCN(C)C)Cc1cccc(c1OCCN(C)C)Cc1cccc(c1OCCN(C)C)C2.Cl.Cl.Cl.Cl.
What is the InChIKey of N,N-dimethyl-2-[[26,27,28-tris[2-(dimethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethanamine;tetrahydrochloride?
The InChIKey is LSGLYQIMNJNTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N4O4.4ClH/c1-45(2)21-25-49-41-33-13-9-14-34(41)30-36-16-11-18-38(43(36)51-27-23-47(5)6)32-40-20-12-19-39(44(40)52-28-24-48(7)8)31-37-17-10-15-35(29-33)42(37)50-26-22-46(3)4;;;;/h9-20H,21-32H2,1-8H3;4*1H.
What are the key properties of N,N-dimethyl-2-[[26,27,28-tris[2-(dimethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethanamine;tetrahydrochloride?
N,N-dimethyl-2-[[26,27,28-tris[2-(dimethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethanamine;tetrahydrochloride has a molecular weight of 854.83 g/mol, XLogP of 7.81, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[26,27,28-tris[2-(dimethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]ethanamine;tetrahydrochloride is sourced from PubChem (CID 57325396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).