N-(6-chloro-2-methoxyacridin-9-yl)-N'-[11-[(6-chloro-2-methoxyacridin-9-yl)amino]undecyl]-N'-methylpentadecane-1,15-diamine

C55H75Cl2N5O2 — CID 154727097

IUPACN-(6-chloro-2-methoxyacridin-9-yl)-N'-[11-[(6-chloro-2-methoxyacridin-9-yl)amino]undecyl]-N'-methylpentadecane-1,15-diamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1
InChIInChI=1S/C55H75Cl2N5O2/c1-62(37-25-21-17-13-9-11-15-19-23-35-59-55-47-31-27-43(57)39-53(47)61-51-33-29-45(64-3)41-49(51)55)36-24-20-16-12-8-6-4-5-7-10-14-18-22-34-58-54-46-30-26-42(56)38-52(46)60-50-32-28-44(63-2)40-48(50)54/h26-33,38-41H,4-25,34-37H2,1-3H3,(H,58,60)(H,59,61)
InChIKeyDDFVJCHYCYXJQD-UHFFFAOYSA-N
MW909.14 g/mol
LogP16.45
Rot. Bonds32

About N-(6-chloro-2-methoxyacridin-9-yl)-N'-[11-[(6-chloro-2-methoxyacridin-9-yl)amino]undecyl]-N'-methylpentadecane-1,15-diamine

N-(6-chloro-2-methoxyacridin-9-yl)-N'-[11-[(6-chloro-2-methoxyacridin-9-yl)amino]undecyl]-N'-methylpentadecane-1,15-diamine (PubChem CID 154727097) has the molecular formula C55H75Cl2N5O2 and a molecular weight of 909.14 g/mol. Its IUPAC name is N-(6-chloro-2-methoxyacridin-9-yl)-N'-[11-[(6-chloro-2-methoxyacridin-9-yl)amino]undecyl]-N'-methylpentadecane-1,15-diamine.

Molecular Properties

Compound NameN-(6-chloro-2-methoxyacridin-9-yl)-N'-[11-[(6-chloro-2-methoxyacridin-9-yl)amino]undecyl]-N'-methylpentadecane-1,15-diamine
PubChem CID154727097
Molecular FormulaC55H75Cl2N5O2
Molecular Weight909.14 g/mol
Exact Mass907.53
IUPAC NameN-(6-chloro-2-methoxyacridin-9-yl)-N'-[11-[(6-chloro-2-methoxyacridin-9-yl)amino]undecyl]-N'-methylpentadecane-1,15-diamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1
InChIInChI=1S/C55H75Cl2N5O2/c1-62(37-25-21-17-13-9-11-15-19-23-35-59-55-47-31-27-43(57)39-53(47)61-51-33-29-45(64-3)41-49(51)55)36-24-20-16-12-8-6-4-5-7-10-14-18-22-34-58-54-46-30-26-42(56)38-52(46)60-50-32-28-44(63-2)40-48(50)54/h26-33,38-41H,4-25,34-37H2,1-3H3,(H,58,60)(H,59,61)
InChIKeyDDFVJCHYCYXJQD-UHFFFAOYSA-N
XLogP16.45
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.14
LogP ≤ 516.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(6-chloro-2-methoxyacridin-9-yl)nonane-1,9-diamine
CID 158996243
N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethylhexane-1,6-diamine
CID 15329153
N-(6-chloro-2-methoxyacridin-9-yl)-N',N'-diethylbutane-1,4-diamine
CID 22709
N'-(6-chloro-2-methoxyacridin-9-yl)heptane-1,7-diamine
CID 511167
6-chloro-2-methoxy-N-octylacridin-9-amine
CID 44537218
N-(6-chloro-2-methoxyacridin-9-yl)-N'-methoxy-N'-methylethane-1,2-diamine
CID 170597932
N-butyl-6-chloro-2-methoxyacridin-9-amine;ethane
CID 166169543
N-(6-chloro-2-methoxyacridin-9-yl)-N'-cyclopropyl-N'-ethylbutane-1,4-diamine
CID 71471685
6-chloro-N-[3-[4-[1-[3-[4-[1-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]-2-methoxyacridin-9-amine
CID 10748934
N-(5-aminopentyl)-12-[(6-chloro-2-methoxyacridin-9-yl)amino]dodecanamide
CID 11513031
6-chloro-2-methoxy-N-(4-piperazin-1-ylbutyl)acridin-9-amine
CID 44531431
2-[[2-[8-[(6-chloro-2-methoxyacridin-9-yl)amino]octylamino]-2-oxoethyl]-[2-(dicarboxyamino)ethyl]amino]acetic acid
CID 11157943

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2-methoxyacridin-9-yl)-N'-[11-[(6-chloro-2-methoxyacridin-9-yl)amino]undecyl]-N'-methylpentadecane-1,15-diamine?
The IUPAC name of N-(6-chloro-2-methoxyacridin-9-yl)-N'-[11-[(6-chloro-2-methoxyacridin-9-yl)amino]undecyl]-N'-methylpentadecane-1,15-diamine (CID 154727097) is N-(6-chloro-2-methoxyacridin-9-yl)-N'-[11-[(6-chloro-2-methoxyacridin-9-yl)amino]undecyl]-N'-methylpentadecane-1,15-diamine.
What is the SMILES notation for N-(6-chloro-2-methoxyacridin-9-yl)-N'-[11-[(6-chloro-2-methoxyacridin-9-yl)amino]undecyl]-N'-methylpentadecane-1,15-diamine?
The canonical SMILES for N-(6-chloro-2-methoxyacridin-9-yl)-N'-[11-[(6-chloro-2-methoxyacridin-9-yl)amino]undecyl]-N'-methylpentadecane-1,15-diamine is COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCCCCCCCCCCN(C)CCCCCCCCCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1.
What is the InChIKey of N-(6-chloro-2-methoxyacridin-9-yl)-N'-[11-[(6-chloro-2-methoxyacridin-9-yl)amino]undecyl]-N'-methylpentadecane-1,15-diamine?
The InChIKey is DDFVJCHYCYXJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H75Cl2N5O2/c1-62(37-25-21-17-13-9-11-15-19-23-35-59-55-47-31-27-43(57)39-53(47)61-51-33-29-45(64-3)41-49(51)55)36-24-20-16-12-8-6-4-5-7-10-14-18-22-34-58-54-46-30-26-42(56)38-52(46)60-50-32-28-44(63-2)40-48(50)54/h26-33,38-41H,4-25,34-37H2,1-3H3,(H,58,60)(H,59,61).
What are the key properties of N-(6-chloro-2-methoxyacridin-9-yl)-N'-[11-[(6-chloro-2-methoxyacridin-9-yl)amino]undecyl]-N'-methylpentadecane-1,15-diamine?
N-(6-chloro-2-methoxyacridin-9-yl)-N'-[11-[(6-chloro-2-methoxyacridin-9-yl)amino]undecyl]-N'-methylpentadecane-1,15-diamine has a molecular weight of 909.14 g/mol, XLogP of 16.45, 32 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2-methoxyacridin-9-yl)-N'-[11-[(6-chloro-2-methoxyacridin-9-yl)amino]undecyl]-N'-methylpentadecane-1,15-diamine is sourced from PubChem (CID 154727097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).