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

C28H42N4 — CID 10929931

IUPACN-[4-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine
SMILESNCCCCNCCCCNCCCCCNCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C28H42N4/c29-16-6-9-18-31-20-11-10-19-30-17-7-1-8-21-32-23-28-26-14-4-2-12-24(26)22-25-13-3-5-15-27(25)28/h2-5,12-15,22,30-32H,1,6-11,16-21,23,29H2
InChIKeyQEKGYVUHZFNUIE-UHFFFAOYSA-N
MW434.67 g/mol
LogP4.95
Rot. Bonds17

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

N-[4-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine (PubChem CID 10929931) has the molecular formula C28H42N4 and a molecular weight of 434.67 g/mol. Its IUPAC name is N-[4-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine.

Molecular Properties

Compound NameN-[4-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine
PubChem CID10929931
Molecular FormulaC28H42N4
Molecular Weight434.67 g/mol
Exact Mass434.34
IUPAC NameN-[4-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine
SMILESNCCCCNCCCCNCCCCCNCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C28H42N4/c29-16-6-9-18-31-20-11-10-19-30-17-7-1-8-21-32-23-28-26-14-4-2-12-24(26)22-25-13-3-5-15-27(25)28/h2-5,12-15,22,30-32H,1,6-11,16-21,23,29H2
InChIKeyQEKGYVUHZFNUIE-UHFFFAOYSA-N
XLogP4.95
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.67
LogP ≤ 54.95
H-Bond Donors ≤ 54
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?
The IUPAC name of N-[4-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine (CID 10929931) is N-[4-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine.
What is the SMILES notation for N-[4-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine?
The canonical SMILES for N-[4-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine is NCCCCNCCCCNCCCCCNCc1c2ccccc2cc2ccccc12.
What is the InChIKey of N-[4-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine?
The InChIKey is QEKGYVUHZFNUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4/c29-16-6-9-18-31-20-11-10-19-30-17-7-1-8-21-32-23-28-26-14-4-2-12-24(26)22-25-13-3-5-15-27(25)28/h2-5,12-15,22,30-32H,1,6-11,16-21,23,29H2.
What are the key properties of N-[4-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine?
N-[4-(4-aminobutylamino)butyl]-N'-(anthracen-9-ylmethyl)pentane-1,5-diamine has a molecular weight of 434.67 g/mol, XLogP of 4.95, 17 rotatable bonds, 4 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 is sourced from PubChem (CID 10929931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).