1-N-[2-(2-aminoethylamino)ethyl]-2-N,2-N,2-tripentylheptane-1,2-diamine

C26H58N4 — CID 19356927

IUPAC1-N-[2-(2-aminoethylamino)ethyl]-2-N,2-N,2-tripentylheptane-1,2-diamine
SMILESCCCCCN(CCCCC)C(CCCCC)(CCCCC)CNCCNCCN
InChIInChI=1S/C26H58N4/c1-5-9-13-17-26(18-14-10-6-2,25-29-22-21-28-20-19-27)30(23-15-11-7-3)24-16-12-8-4/h28-29H,5-25,27H2,1-4H3
InChIKeyKMHQWUHHHYIAHS-UHFFFAOYSA-N
MW426.78 g/mol
LogP5.71
Rot. Bonds24

About 1-N-[2-(2-aminoethylamino)ethyl]-2-N,2-N,2-tripentylheptane-1,2-diamine

1-N-[2-(2-aminoethylamino)ethyl]-2-N,2-N,2-tripentylheptane-1,2-diamine (PubChem CID 19356927) has the molecular formula C26H58N4 and a molecular weight of 426.78 g/mol. Its IUPAC name is 1-N-[2-(2-aminoethylamino)ethyl]-2-N,2-N,2-tripentylheptane-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(2-aminoethylamino)ethyl]-2-N,2-N,2-tripentylheptane-1,2-diamine
PubChem CID19356927
Molecular FormulaC26H58N4
Molecular Weight426.78 g/mol
Exact Mass426.47
IUPAC Name1-N-[2-(2-aminoethylamino)ethyl]-2-N,2-N,2-tripentylheptane-1,2-diamine
SMILESCCCCCN(CCCCC)C(CCCCC)(CCCCC)CNCCNCCN
InChIInChI=1S/C26H58N4/c1-5-9-13-17-26(18-14-10-6-2,25-29-22-21-28-20-19-27)30(23-15-11-7-3)24-16-12-8-4/h28-29H,5-25,27H2,1-4H3
InChIKeyKMHQWUHHHYIAHS-UHFFFAOYSA-N
XLogP5.71
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.78
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(2-aminoethylamino)ethyl]-2-N,2-N,2-tripentylheptane-1,2-diamine?
The IUPAC name of 1-N-[2-(2-aminoethylamino)ethyl]-2-N,2-N,2-tripentylheptane-1,2-diamine (CID 19356927) is 1-N-[2-(2-aminoethylamino)ethyl]-2-N,2-N,2-tripentylheptane-1,2-diamine.
What is the SMILES notation for 1-N-[2-(2-aminoethylamino)ethyl]-2-N,2-N,2-tripentylheptane-1,2-diamine?
The canonical SMILES for 1-N-[2-(2-aminoethylamino)ethyl]-2-N,2-N,2-tripentylheptane-1,2-diamine is CCCCCN(CCCCC)C(CCCCC)(CCCCC)CNCCNCCN.
What is the InChIKey of 1-N-[2-(2-aminoethylamino)ethyl]-2-N,2-N,2-tripentylheptane-1,2-diamine?
The InChIKey is KMHQWUHHHYIAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H58N4/c1-5-9-13-17-26(18-14-10-6-2,25-29-22-21-28-20-19-27)30(23-15-11-7-3)24-16-12-8-4/h28-29H,5-25,27H2,1-4H3.
What are the key properties of 1-N-[2-(2-aminoethylamino)ethyl]-2-N,2-N,2-tripentylheptane-1,2-diamine?
1-N-[2-(2-aminoethylamino)ethyl]-2-N,2-N,2-tripentylheptane-1,2-diamine has a molecular weight of 426.78 g/mol, XLogP of 5.71, 24 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(2-aminoethylamino)ethyl]-2-N,2-N,2-tripentylheptane-1,2-diamine is sourced from PubChem (CID 19356927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).