2,6-diamino-N-[7-(2,6-diaminohexanoylamino)-10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide;tetrahydrochloride

C34H49Cl4N7O5 — CID 66575586

IUPAC2,6-diamino-N-[7-(2,6-diaminohexanoylamino)-10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide;tetrahydrochloride
SMILESCOc1cc(Cn2c3ccc(NC(=O)C(N)CCCCN)cc3c(=O)c3cc(NC(=O)C(N)CCCCN)ccc32)cc(OC)c1.Cl.Cl.Cl.Cl
InChIInChI=1S/C34H45N7O5.4ClH/c1-45-24-15-21(16-25(19-24)46-2)20-41-30-11-9-22(39-33(43)28(37)7-3-5-13-35)17-26(30)32(42)27-18-23(10-12-31(27)41)40-34(44)29(38)8-4-6-14-36;;;;/h9-12,15-19,28-29H,3-8,13-14,20,35-38H2,1-2H3,(H,39,43)(H,40,44);4*1H
InChIKeyJNVZORWGYKHQEW-UHFFFAOYSA-N
MW777.62 g/mol
LogP4.70
Rot. Bonds16

About 2,6-diamino-N-[7-(2,6-diaminohexanoylamino)-10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide;tetrahydrochloride

2,6-diamino-N-[7-(2,6-diaminohexanoylamino)-10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide;tetrahydrochloride (PubChem CID 66575586) has the molecular formula C34H49Cl4N7O5 and a molecular weight of 777.62 g/mol. Its IUPAC name is 2,6-diamino-N-[7-(2,6-diaminohexanoylamino)-10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide;tetrahydrochloride.

Molecular Properties

Compound Name2,6-diamino-N-[7-(2,6-diaminohexanoylamino)-10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide;tetrahydrochloride
PubChem CID66575586
Molecular FormulaC34H49Cl4N7O5
Molecular Weight777.62 g/mol
Exact Mass775.25
IUPAC Name2,6-diamino-N-[7-(2,6-diaminohexanoylamino)-10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide;tetrahydrochloride
SMILESCOc1cc(Cn2c3ccc(NC(=O)C(N)CCCCN)cc3c(=O)c3cc(NC(=O)C(N)CCCCN)ccc32)cc(OC)c1.Cl.Cl.Cl.Cl
InChIInChI=1S/C34H45N7O5.4ClH/c1-45-24-15-21(16-25(19-24)46-2)20-41-30-11-9-22(39-33(43)28(37)7-3-5-13-35)17-26(30)32(42)27-18-23(10-12-31(27)41)40-34(44)29(38)8-4-6-14-36;;;;/h9-12,15-19,28-29H,3-8,13-14,20,35-38H2,1-2H3,(H,39,43)(H,40,44);4*1H
InChIKeyJNVZORWGYKHQEW-UHFFFAOYSA-N
XLogP4.70
TPSA202.74 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.62
LogP ≤ 54.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 2,6-diamino-N-[7-(2,6-diaminohexanoylamino)-10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide;tetrahydrochloride?
The IUPAC name of 2,6-diamino-N-[7-(2,6-diaminohexanoylamino)-10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide;tetrahydrochloride (CID 66575586) is 2,6-diamino-N-[7-(2,6-diaminohexanoylamino)-10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide;tetrahydrochloride.
What is the SMILES notation for 2,6-diamino-N-[7-(2,6-diaminohexanoylamino)-10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide;tetrahydrochloride?
The canonical SMILES for 2,6-diamino-N-[7-(2,6-diaminohexanoylamino)-10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide;tetrahydrochloride is COc1cc(Cn2c3ccc(NC(=O)C(N)CCCCN)cc3c(=O)c3cc(NC(=O)C(N)CCCCN)ccc32)cc(OC)c1.Cl.Cl.Cl.Cl.
What is the InChIKey of 2,6-diamino-N-[7-(2,6-diaminohexanoylamino)-10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide;tetrahydrochloride?
The InChIKey is JNVZORWGYKHQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O5.4ClH/c1-45-24-15-21(16-25(19-24)46-2)20-41-30-11-9-22(39-33(43)28(37)7-3-5-13-35)17-26(30)32(42)27-18-23(10-12-31(27)41)40-34(44)29(38)8-4-6-14-36;;;;/h9-12,15-19,28-29H,3-8,13-14,20,35-38H2,1-2H3,(H,39,43)(H,40,44);4*1H.
What are the key properties of 2,6-diamino-N-[7-(2,6-diaminohexanoylamino)-10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide;tetrahydrochloride?
2,6-diamino-N-[7-(2,6-diaminohexanoylamino)-10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide;tetrahydrochloride has a molecular weight of 777.62 g/mol, XLogP of 4.70, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-N-[7-(2,6-diaminohexanoylamino)-10-[(3,5-dimethoxyphenyl)methyl]-9-oxoacridin-2-yl]hexanamide;tetrahydrochloride is sourced from PubChem (CID 66575586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).