N'-(4-aminobutyl)-N'-(3-aminopropyl)-1-(6-chloro-2-methoxyacridin-9-yl)butane-1,4-diamine

C25H36ClN5O — CID 57060050

IUPACN'-(4-aminobutyl)-N'-(3-aminopropyl)-1-(6-chloro-2-methoxyacridin-9-yl)butane-1,4-diamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(C(N)CCCN(CCCN)CCCCN)c2c1
InChIInChI=1S/C25H36ClN5O/c1-32-19-8-10-23-21(17-19)25(20-9-7-18(26)16-24(20)30-23)22(29)6-4-14-31(15-5-12-28)13-3-2-11-27/h7-10,16-17,22H,2-6,11-15,27-29H2,1H3
InChIKeyCGWBOILWRCFOIC-UHFFFAOYSA-N
MW458.05 g/mol
LogP4.22
Rot. Bonds13

About N'-(4-aminobutyl)-N'-(3-aminopropyl)-1-(6-chloro-2-methoxyacridin-9-yl)butane-1,4-diamine

N'-(4-aminobutyl)-N'-(3-aminopropyl)-1-(6-chloro-2-methoxyacridin-9-yl)butane-1,4-diamine (PubChem CID 57060050) has the molecular formula C25H36ClN5O and a molecular weight of 458.05 g/mol. Its IUPAC name is N'-(4-aminobutyl)-N'-(3-aminopropyl)-1-(6-chloro-2-methoxyacridin-9-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(4-aminobutyl)-N'-(3-aminopropyl)-1-(6-chloro-2-methoxyacridin-9-yl)butane-1,4-diamine
PubChem CID57060050
Molecular FormulaC25H36ClN5O
Molecular Weight458.05 g/mol
Exact Mass457.26
IUPAC NameN'-(4-aminobutyl)-N'-(3-aminopropyl)-1-(6-chloro-2-methoxyacridin-9-yl)butane-1,4-diamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(C(N)CCCN(CCCN)CCCCN)c2c1
InChIInChI=1S/C25H36ClN5O/c1-32-19-8-10-23-21(17-19)25(20-9-7-18(26)16-24(20)30-23)22(29)6-4-14-31(15-5-12-28)13-3-2-11-27/h7-10,16-17,22H,2-6,11-15,27-29H2,1H3
InChIKeyCGWBOILWRCFOIC-UHFFFAOYSA-N
XLogP4.22
TPSA103.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.05
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N'-(4-aminobutyl)-N'-(3-aminopropyl)-1-(6-chloro-2-methoxyacridin-9-yl)butane-1,4-diamine?
The IUPAC name of N'-(4-aminobutyl)-N'-(3-aminopropyl)-1-(6-chloro-2-methoxyacridin-9-yl)butane-1,4-diamine (CID 57060050) is N'-(4-aminobutyl)-N'-(3-aminopropyl)-1-(6-chloro-2-methoxyacridin-9-yl)butane-1,4-diamine.
What is the SMILES notation for N'-(4-aminobutyl)-N'-(3-aminopropyl)-1-(6-chloro-2-methoxyacridin-9-yl)butane-1,4-diamine?
The canonical SMILES for N'-(4-aminobutyl)-N'-(3-aminopropyl)-1-(6-chloro-2-methoxyacridin-9-yl)butane-1,4-diamine is COc1ccc2nc3cc(Cl)ccc3c(C(N)CCCN(CCCN)CCCCN)c2c1.
What is the InChIKey of N'-(4-aminobutyl)-N'-(3-aminopropyl)-1-(6-chloro-2-methoxyacridin-9-yl)butane-1,4-diamine?
The InChIKey is CGWBOILWRCFOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN5O/c1-32-19-8-10-23-21(17-19)25(20-9-7-18(26)16-24(20)30-23)22(29)6-4-14-31(15-5-12-28)13-3-2-11-27/h7-10,16-17,22H,2-6,11-15,27-29H2,1H3.
What are the key properties of N'-(4-aminobutyl)-N'-(3-aminopropyl)-1-(6-chloro-2-methoxyacridin-9-yl)butane-1,4-diamine?
N'-(4-aminobutyl)-N'-(3-aminopropyl)-1-(6-chloro-2-methoxyacridin-9-yl)butane-1,4-diamine has a molecular weight of 458.05 g/mol, XLogP of 4.22, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-aminobutyl)-N'-(3-aminopropyl)-1-(6-chloro-2-methoxyacridin-9-yl)butane-1,4-diamine is sourced from PubChem (CID 57060050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).