N'-[4-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine;tetrahydrochloride

C28H46Cl4N4 — CID 22244755

IUPACN'-[4-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.NCCCCCN(CCCCNCCCCN)Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C28H42N4.4ClH/c29-16-6-1-10-20-32(21-11-9-19-31-18-8-7-17-30)23-28-26-14-4-2-12-24(26)22-25-13-3-5-15-27(25)28;;;;/h2-5,12-15,22,31H,1,6-11,16-21,23,29-30H2;4*1H
InChIKeyWIFAIBRMMZAEOO-UHFFFAOYSA-N
MW580.52 g/mol
LogP6.72
Rot. Bonds16

About N'-[4-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine;tetrahydrochloride

N'-[4-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine;tetrahydrochloride (PubChem CID 22244755) has the molecular formula C28H46Cl4N4 and a molecular weight of 580.52 g/mol. Its IUPAC name is N'-[4-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine;tetrahydrochloride.

Molecular Properties

Compound NameN'-[4-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine;tetrahydrochloride
PubChem CID22244755
Molecular FormulaC28H46Cl4N4
Molecular Weight580.52 g/mol
Exact Mass578.25
IUPAC NameN'-[4-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.NCCCCCN(CCCCNCCCCN)Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C28H42N4.4ClH/c29-16-6-1-10-20-32(21-11-9-19-31-18-8-7-17-30)23-28-26-14-4-2-12-24(26)22-25-13-3-5-15-27(25)28;;;;/h2-5,12-15,22,31H,1,6-11,16-21,23,29-30H2;4*1H
InChIKeyWIFAIBRMMZAEOO-UHFFFAOYSA-N
XLogP6.72
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.52
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine;tetrahydrochloride?
The IUPAC name of N'-[4-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine;tetrahydrochloride (CID 22244755) is N'-[4-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine;tetrahydrochloride.
What is the SMILES notation for N'-[4-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine;tetrahydrochloride?
The canonical SMILES for N'-[4-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine;tetrahydrochloride is Cl.Cl.Cl.Cl.NCCCCCN(CCCCNCCCCN)Cc1c2ccccc2cc2ccccc12.
What is the InChIKey of N'-[4-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine;tetrahydrochloride?
The InChIKey is WIFAIBRMMZAEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4.4ClH/c29-16-6-1-10-20-32(21-11-9-19-31-18-8-7-17-30)23-28-26-14-4-2-12-24(26)22-25-13-3-5-15-27(25)28;;;;/h2-5,12-15,22,31H,1,6-11,16-21,23,29-30H2;4*1H.
What are the key properties of N'-[4-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine;tetrahydrochloride?
N'-[4-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine;tetrahydrochloride has a molecular weight of 580.52 g/mol, XLogP of 6.72, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine;tetrahydrochloride is sourced from PubChem (CID 22244755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).