N,N'-bis(3-methoxyacridin-9-yl)ethane-1,2-diamine;hydrochloride

C30H27ClN4O2 — CID 54601947

IUPACN,N'-bis(3-methoxyacridin-9-yl)ethane-1,2-diamine;hydrochloride
SMILESCOc1ccc2c(NCCNc3c4ccccc4nc4cc(OC)ccc34)c3ccccc3nc2c1.Cl
InChIInChI=1S/C30H26N4O2.ClH/c1-35-19-11-13-23-27(17-19)33-25-9-5-3-7-21(25)29(23)31-15-16-32-30-22-8-4-6-10-26(22)34-28-18-20(36-2)12-14-24(28)30;/h3-14,17-18H,15-16H2,1-2H3,(H,31,33)(H,32,34);1H
InChIKeyKVGSZAWDHGPNPK-UHFFFAOYSA-N
MW511.03 g/mol
LogP7.05
Rot. Bonds7

About N,N'-bis(3-methoxyacridin-9-yl)ethane-1,2-diamine;hydrochloride

N,N'-bis(3-methoxyacridin-9-yl)ethane-1,2-diamine;hydrochloride (PubChem CID 54601947) has the molecular formula C30H27ClN4O2 and a molecular weight of 511.03 g/mol. Its IUPAC name is N,N'-bis(3-methoxyacridin-9-yl)ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN,N'-bis(3-methoxyacridin-9-yl)ethane-1,2-diamine;hydrochloride
PubChem CID54601947
Molecular FormulaC30H27ClN4O2
Molecular Weight511.03 g/mol
Exact Mass510.18
IUPAC NameN,N'-bis(3-methoxyacridin-9-yl)ethane-1,2-diamine;hydrochloride
SMILESCOc1ccc2c(NCCNc3c4ccccc4nc4cc(OC)ccc34)c3ccccc3nc2c1.Cl
InChIInChI=1S/C30H26N4O2.ClH/c1-35-19-11-13-23-27(17-19)33-25-9-5-3-7-21(25)29(23)31-15-16-32-30-22-8-4-6-10-26(22)34-28-18-20(36-2)12-14-24(28)30;/h3-14,17-18H,15-16H2,1-2H3,(H,31,33)(H,32,34);1H
InChIKeyKVGSZAWDHGPNPK-UHFFFAOYSA-N
XLogP7.05
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.03
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3-methoxyacridin-9-yl)ethane-1,2-diamine;hydrochloride?
The IUPAC name of N,N'-bis(3-methoxyacridin-9-yl)ethane-1,2-diamine;hydrochloride (CID 54601947) is N,N'-bis(3-methoxyacridin-9-yl)ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N,N'-bis(3-methoxyacridin-9-yl)ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N,N'-bis(3-methoxyacridin-9-yl)ethane-1,2-diamine;hydrochloride is COc1ccc2c(NCCNc3c4ccccc4nc4cc(OC)ccc34)c3ccccc3nc2c1.Cl.
What is the InChIKey of N,N'-bis(3-methoxyacridin-9-yl)ethane-1,2-diamine;hydrochloride?
The InChIKey is KVGSZAWDHGPNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O2.ClH/c1-35-19-11-13-23-27(17-19)33-25-9-5-3-7-21(25)29(23)31-15-16-32-30-22-8-4-6-10-26(22)34-28-18-20(36-2)12-14-24(28)30;/h3-14,17-18H,15-16H2,1-2H3,(H,31,33)(H,32,34);1H.
What are the key properties of N,N'-bis(3-methoxyacridin-9-yl)ethane-1,2-diamine;hydrochloride?
N,N'-bis(3-methoxyacridin-9-yl)ethane-1,2-diamine;hydrochloride has a molecular weight of 511.03 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3-methoxyacridin-9-yl)ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 54601947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).