2-[2-(2-aminoethoxy)-4-[1-[[4-[tris[4-[[4-[3,4-bis(2-aminoethoxy)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenoxy]ethanamine tetrachloride

C89H100Cl4N12O8 — CID 171037987

IUPAC2-[2-(2-aminoethoxy)-4-[1-[[4-[tris[4-[[4-[3,4-bis(2-aminoethoxy)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenoxy]ethanamine tetrachloride
SMILESNCCOc1ccc(-c2cc[n+](Cc3ccc(C(c4ccc(C[n+]5ccc(-c6ccc(OCCN)c(OCCN)c6)cc5)cc4)(c4ccc(C[n+]5ccc(-c6ccc(OCCN)c(OCCN)c6)cc5)cc4)c4ccc(C[n+]5ccc(-c6ccc(OCCN)c(OCCN)c6)cc5)cc4)cc3)cc2)cc1OCCN.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C89H100N12O8.4ClH/c90-33-49-102-81-21-9-73(57-85(81)106-53-37-94)69-25-41-98(42-26-69)61-65-1-13-77(14-2-65)89(78-15-3-66(4-16-78)62-99-43-27-70(28-44-99)74-10-22-82(103-50-34-91)86(58-74)107-54-38-95,79-17-5-67(6-18-79)63-100-45-29-71(30-46-100)75-11-23-83(104-51-35-92)87(59-75)108-55-39-96)80-19-7-68(8-20-80)64-101-47-31-72(32-48-101)76-12-24-84(105-52-36-93)88(60-76)109-56-40-97;;;;/h1-32,41-48,57-60H,33-40,49-56,61-64,90-97H2;4*1H/q+4;;;;/p-4
InChIKeyAKNCJHCQYPQBJP-UHFFFAOYSA-J
MW1607.67 g/mol
LogP-3.20
Rot. Bonds40

About 2-[2-(2-aminoethoxy)-4-[1-[[4-[tris[4-[[4-[3,4-bis(2-aminoethoxy)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenoxy]ethanamine tetrachloride

2-[2-(2-aminoethoxy)-4-[1-[[4-[tris[4-[[4-[3,4-bis(2-aminoethoxy)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenoxy]ethanamine tetrachloride (PubChem CID 171037987) has the molecular formula C89H100Cl4N12O8 and a molecular weight of 1607.67 g/mol. Its IUPAC name is 2-[2-(2-aminoethoxy)-4-[1-[[4-[tris[4-[[4-[3,4-bis(2-aminoethoxy)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenoxy]ethanamine tetrachloride.

Molecular Properties

Compound Name2-[2-(2-aminoethoxy)-4-[1-[[4-[tris[4-[[4-[3,4-bis(2-aminoethoxy)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenoxy]ethanamine tetrachloride
PubChem CID171037987
Molecular FormulaC89H100Cl4N12O8
Molecular Weight1607.67 g/mol
Exact Mass1604.65
IUPAC Name2-[2-(2-aminoethoxy)-4-[1-[[4-[tris[4-[[4-[3,4-bis(2-aminoethoxy)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenoxy]ethanamine tetrachloride
SMILESNCCOc1ccc(-c2cc[n+](Cc3ccc(C(c4ccc(C[n+]5ccc(-c6ccc(OCCN)c(OCCN)c6)cc5)cc4)(c4ccc(C[n+]5ccc(-c6ccc(OCCN)c(OCCN)c6)cc5)cc4)c4ccc(C[n+]5ccc(-c6ccc(OCCN)c(OCCN)c6)cc5)cc4)cc3)cc2)cc1OCCN.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C89H100N12O8.4ClH/c90-33-49-102-81-21-9-73(57-85(81)106-53-37-94)69-25-41-98(42-26-69)61-65-1-13-77(14-2-65)89(78-15-3-66(4-16-78)62-99-43-27-70(28-44-99)74-10-22-82(103-50-34-91)86(58-74)107-54-38-95,79-17-5-67(6-18-79)63-100-45-29-71(30-46-100)75-11-23-83(104-51-35-92)87(59-75)108-55-39-96)80-19-7-68(8-20-80)64-101-47-31-72(32-48-101)76-12-24-84(105-52-36-93)88(60-76)109-56-40-97;;;;/h1-32,41-48,57-60H,33-40,49-56,61-64,90-97H2;4*1H/q+4;;;;/p-4
InChIKeyAKNCJHCQYPQBJP-UHFFFAOYSA-J
XLogP-3.20
TPSA297.52 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds40
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001607.67
LogP ≤ 5-3.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[2-(2-aminoethoxy)-4-[1-[[4-[tris[4-[[4-[3,4-bis(2-aminoethoxy)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenoxy]ethanamine tetrachloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethoxy)-4-[1-[[4-[tris[4-[[4-[3,4-bis(2-aminoethoxy)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenoxy]ethanamine tetrachloride?
The IUPAC name of 2-[2-(2-aminoethoxy)-4-[1-[[4-[tris[4-[[4-[3,4-bis(2-aminoethoxy)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenoxy]ethanamine tetrachloride (CID 171037987) is 2-[2-(2-aminoethoxy)-4-[1-[[4-[tris[4-[[4-[3,4-bis(2-aminoethoxy)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenoxy]ethanamine tetrachloride.
What is the SMILES notation for 2-[2-(2-aminoethoxy)-4-[1-[[4-[tris[4-[[4-[3,4-bis(2-aminoethoxy)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenoxy]ethanamine tetrachloride?
The canonical SMILES for 2-[2-(2-aminoethoxy)-4-[1-[[4-[tris[4-[[4-[3,4-bis(2-aminoethoxy)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenoxy]ethanamine tetrachloride is NCCOc1ccc(-c2cc[n+](Cc3ccc(C(c4ccc(C[n+]5ccc(-c6ccc(OCCN)c(OCCN)c6)cc5)cc4)(c4ccc(C[n+]5ccc(-c6ccc(OCCN)c(OCCN)c6)cc5)cc4)c4ccc(C[n+]5ccc(-c6ccc(OCCN)c(OCCN)c6)cc5)cc4)cc3)cc2)cc1OCCN.[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of 2-[2-(2-aminoethoxy)-4-[1-[[4-[tris[4-[[4-[3,4-bis(2-aminoethoxy)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenoxy]ethanamine tetrachloride?
The InChIKey is AKNCJHCQYPQBJP-UHFFFAOYSA-J. The full InChI is InChI=1S/C89H100N12O8.4ClH/c90-33-49-102-81-21-9-73(57-85(81)106-53-37-94)69-25-41-98(42-26-69)61-65-1-13-77(14-2-65)89(78-15-3-66(4-16-78)62-99-43-27-70(28-44-99)74-10-22-82(103-50-34-91)86(58-74)107-54-38-95,79-17-5-67(6-18-79)63-100-45-29-71(30-46-100)75-11-23-83(104-51-35-92)87(59-75)108-55-39-96)80-19-7-68(8-20-80)64-101-47-31-72(32-48-101)76-12-24-84(105-52-36-93)88(60-76)109-56-40-97;;;;/h1-32,41-48,57-60H,33-40,49-56,61-64,90-97H2;4*1H/q+4;;;;/p-4.
What are the key properties of 2-[2-(2-aminoethoxy)-4-[1-[[4-[tris[4-[[4-[3,4-bis(2-aminoethoxy)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenoxy]ethanamine tetrachloride?
2-[2-(2-aminoethoxy)-4-[1-[[4-[tris[4-[[4-[3,4-bis(2-aminoethoxy)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenoxy]ethanamine tetrachloride has a molecular weight of 1607.67 g/mol, XLogP of -3.20, 40 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethoxy)-4-[1-[[4-[tris[4-[[4-[3,4-bis(2-aminoethoxy)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]pyridin-1-ium-4-yl]phenoxy]ethanamine tetrachloride is sourced from PubChem (CID 171037987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).