1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine;hydrochloride

C26H33ClN2 — CID 45264571

IUPAC1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine;hydrochloride
SMILESCCN(CC)CCCC(C)NCc1ccc2ccc3cccc4ccc1c2c34.Cl
InChIInChI=1S/C26H32N2.ClH/c1-4-28(5-2)17-7-8-19(3)27-18-23-14-13-22-12-11-20-9-6-10-21-15-16-24(23)26(22)25(20)21;/h6,9-16,19,27H,4-5,7-8,17-18H2,1-3H3;1H
InChIKeyVINIDKCZZBNIOO-UHFFFAOYSA-N
MW409.02 g/mol
LogP6.61
Rot. Bonds9

About 1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine;hydrochloride

1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine;hydrochloride (PubChem CID 45264571) has the molecular formula C26H33ClN2 and a molecular weight of 409.02 g/mol. Its IUPAC name is 1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine;hydrochloride
PubChem CID45264571
Molecular FormulaC26H33ClN2
Molecular Weight409.02 g/mol
Exact Mass408.23
IUPAC Name1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine;hydrochloride
SMILESCCN(CC)CCCC(C)NCc1ccc2ccc3cccc4ccc1c2c34.Cl
InChIInChI=1S/C26H32N2.ClH/c1-4-28(5-2)17-7-8-19(3)27-18-23-14-13-22-12-11-20-9-6-10-21-15-16-24(23)26(22)25(20)21;/h6,9-16,19,27H,4-5,7-8,17-18H2,1-3H3;1H
InChIKeyVINIDKCZZBNIOO-UHFFFAOYSA-N
XLogP6.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.02
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine;hydrochloride?
The IUPAC name of 1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine;hydrochloride (CID 45264571) is 1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine;hydrochloride.
What is the SMILES notation for 1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine;hydrochloride?
The canonical SMILES for 1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine;hydrochloride is CCN(CC)CCCC(C)NCc1ccc2ccc3cccc4ccc1c2c34.Cl.
What is the InChIKey of 1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine;hydrochloride?
The InChIKey is VINIDKCZZBNIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2.ClH/c1-4-28(5-2)17-7-8-19(3)27-18-23-14-13-22-12-11-20-9-6-10-21-15-16-24(23)26(22)25(20)21;/h6,9-16,19,27H,4-5,7-8,17-18H2,1-3H3;1H.
What are the key properties of 1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine;hydrochloride?
1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine;hydrochloride has a molecular weight of 409.02 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine;hydrochloride is sourced from PubChem (CID 45264571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).