bis(N'-(2-chloroethyl)-N'-ethyl-N-(4-methoxyacridin-9-yl)ethane-1,2-diamine);hydrate;tetrahydrochloride

C40H54Cl6N6O3 — CID 3060204

IUPACbis(N'-(2-chloroethyl)-N'-ethyl-N-(4-methoxyacridin-9-yl)ethane-1,2-diamine);hydrate;tetrahydrochloride
SMILESCCN(CCCl)CCNc1c2ccccc2nc2c(OC)cccc12.CCN(CCCl)CCNc1c2ccccc2nc2c(OC)cccc12.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C20H24ClN3O.4ClH.H2O/c2*1-3-24(13-11-21)14-12-22-19-15-7-4-5-9-17(15)23-20-16(19)8-6-10-18(20)25-2;;;;;/h2*4-10H,3,11-14H2,1-2H3,(H,22,23);4*1H;1H2
InChIKeyJLGIAGVTPVRXMI-UHFFFAOYSA-N
MW879.63 g/mol
LogP9.60
Rot. Bonds16

About bis(N'-(2-chloroethyl)-N'-ethyl-N-(4-methoxyacridin-9-yl)ethane-1,2-diamine);hydrate;tetrahydrochloride

bis(N'-(2-chloroethyl)-N'-ethyl-N-(4-methoxyacridin-9-yl)ethane-1,2-diamine);hydrate;tetrahydrochloride (PubChem CID 3060204) has the molecular formula C40H54Cl6N6O3 and a molecular weight of 879.63 g/mol. Its IUPAC name is bis(N'-(2-chloroethyl)-N'-ethyl-N-(4-methoxyacridin-9-yl)ethane-1,2-diamine);hydrate;tetrahydrochloride.

Molecular Properties

Compound Namebis(N'-(2-chloroethyl)-N'-ethyl-N-(4-methoxyacridin-9-yl)ethane-1,2-diamine);hydrate;tetrahydrochloride
PubChem CID3060204
Molecular FormulaC40H54Cl6N6O3
Molecular Weight879.63 g/mol
Exact Mass876.24
IUPAC Namebis(N'-(2-chloroethyl)-N'-ethyl-N-(4-methoxyacridin-9-yl)ethane-1,2-diamine);hydrate;tetrahydrochloride
SMILESCCN(CCCl)CCNc1c2ccccc2nc2c(OC)cccc12.CCN(CCCl)CCNc1c2ccccc2nc2c(OC)cccc12.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C20H24ClN3O.4ClH.H2O/c2*1-3-24(13-11-21)14-12-22-19-15-7-4-5-9-17(15)23-20-16(19)8-6-10-18(20)25-2;;;;;/h2*4-10H,3,11-14H2,1-2H3,(H,22,23);4*1H;1H2
InChIKeyJLGIAGVTPVRXMI-UHFFFAOYSA-N
XLogP9.60
TPSA106.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.63
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N,N'-Bis(6-chloro-2-methoxy-9-acridinyl)-1,4-piperazinedipropanamine
CID 9831373
1,4-Butanediamine, N-(6-chloro-2-methoxy-9-acridinyl)-N'-(3-((6-chloro-2-methoxy-9-acridinyl)amino)propyl)-
CID 151378
N-(6-chloro-2-methoxyacridin-9-yl)-N'-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]-N'-methylpropane-1,3-diamine
CID 44422529
Bis-N,N'''(6-chloro-2-methoxyacridin-9-yl)spermine
CID 151377
1,3-Propanediamine, N-(6-chloro-2-methoxy-9-acridinyl)-N'-(3-((6-chloro-2-methoxy-9-acridinyl)amino)propyl)-
CID 151379
9-N-(N'-chloroethyl-N'-ethyl-1,4-diamino-butyl)2-methoxy acridine dihydrochloride
CID 364652
N,N'-bis(6-chloro-2-methoxyacridin-9-yl)butane-1,4-diamine
CID 431518
6-chloro-N-[2-[2-[2-[(6-chloro-2-methoxyacridin-9-yl)amino]ethoxy]ethoxy]ethyl]-2-methoxyacridin-9-amine
CID 10371845
3-[[4-[2-[Bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]-5-(hydroxymethyl)phenol
CID 11512171
6-chloro-N-[4-[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperazin-1-yl]butyl]-2-methoxyacridin-9-amine
CID 11512936
[3-Amino-5-(4-{4-[bis-(2-chloroethyl)amino]butoxy}acridin-9-ylamino)phenyl]-methanol
CID 11592181
[3-Amino-5-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]phenyl]methanol
CID 11671042

Frequently Asked Questions

What is the IUPAC name of bis(N'-(2-chloroethyl)-N'-ethyl-N-(4-methoxyacridin-9-yl)ethane-1,2-diamine);hydrate;tetrahydrochloride?
The IUPAC name of bis(N'-(2-chloroethyl)-N'-ethyl-N-(4-methoxyacridin-9-yl)ethane-1,2-diamine);hydrate;tetrahydrochloride (CID 3060204) is bis(N'-(2-chloroethyl)-N'-ethyl-N-(4-methoxyacridin-9-yl)ethane-1,2-diamine);hydrate;tetrahydrochloride.
What is the SMILES notation for bis(N'-(2-chloroethyl)-N'-ethyl-N-(4-methoxyacridin-9-yl)ethane-1,2-diamine);hydrate;tetrahydrochloride?
The canonical SMILES for bis(N'-(2-chloroethyl)-N'-ethyl-N-(4-methoxyacridin-9-yl)ethane-1,2-diamine);hydrate;tetrahydrochloride is CCN(CCCl)CCNc1c2ccccc2nc2c(OC)cccc12.CCN(CCCl)CCNc1c2ccccc2nc2c(OC)cccc12.Cl.Cl.Cl.Cl.O.
What is the InChIKey of bis(N'-(2-chloroethyl)-N'-ethyl-N-(4-methoxyacridin-9-yl)ethane-1,2-diamine);hydrate;tetrahydrochloride?
The InChIKey is JLGIAGVTPVRXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H24ClN3O.4ClH.H2O/c2*1-3-24(13-11-21)14-12-22-19-15-7-4-5-9-17(15)23-20-16(19)8-6-10-18(20)25-2;;;;;/h2*4-10H,3,11-14H2,1-2H3,(H,22,23);4*1H;1H2.
What are the key properties of bis(N'-(2-chloroethyl)-N'-ethyl-N-(4-methoxyacridin-9-yl)ethane-1,2-diamine);hydrate;tetrahydrochloride?
bis(N'-(2-chloroethyl)-N'-ethyl-N-(4-methoxyacridin-9-yl)ethane-1,2-diamine);hydrate;tetrahydrochloride has a molecular weight of 879.63 g/mol, XLogP of 9.60, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N'-(2-chloroethyl)-N'-ethyl-N-(4-methoxyacridin-9-yl)ethane-1,2-diamine);hydrate;tetrahydrochloride is sourced from PubChem (CID 3060204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).