N'-butyl-N'-tritylheptane-1,7-diamine

C30H40N2 — CID 163501061

IUPACN'-butyl-N'-tritylheptane-1,7-diamine
SMILESCCCCN(CCCCCCCN)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H40N2/c1-2-3-25-32(26-17-6-4-5-16-24-31)30(27-18-10-7-11-19-27,28-20-12-8-13-21-28)29-22-14-9-15-23-29/h7-15,18-23H,2-6,16-17,24-26,31H2,1H3
InChIKeyOMRVOFHKOQHTTM-UHFFFAOYSA-N
MW428.66 g/mol
LogP6.99
Rot. Bonds14

About N'-butyl-N'-tritylheptane-1,7-diamine

N'-butyl-N'-tritylheptane-1,7-diamine (PubChem CID 163501061) has the molecular formula C30H40N2 and a molecular weight of 428.66 g/mol. Its IUPAC name is N'-butyl-N'-tritylheptane-1,7-diamine.

Molecular Properties

Compound NameN'-butyl-N'-tritylheptane-1,7-diamine
PubChem CID163501061
Molecular FormulaC30H40N2
Molecular Weight428.66 g/mol
Exact Mass428.32
IUPAC NameN'-butyl-N'-tritylheptane-1,7-diamine
SMILESCCCCN(CCCCCCCN)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H40N2/c1-2-3-25-32(26-17-6-4-5-16-24-31)30(27-18-10-7-11-19-27,28-20-12-8-13-21-28)29-22-14-9-15-23-29/h7-15,18-23H,2-6,16-17,24-26,31H2,1H3
InChIKeyOMRVOFHKOQHTTM-UHFFFAOYSA-N
XLogP6.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-butyl-N'-tritylheptane-1,7-diamine?
The IUPAC name of N'-butyl-N'-tritylheptane-1,7-diamine (CID 163501061) is N'-butyl-N'-tritylheptane-1,7-diamine.
What is the SMILES notation for N'-butyl-N'-tritylheptane-1,7-diamine?
The canonical SMILES for N'-butyl-N'-tritylheptane-1,7-diamine is CCCCN(CCCCCCCN)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N'-butyl-N'-tritylheptane-1,7-diamine?
The InChIKey is OMRVOFHKOQHTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2/c1-2-3-25-32(26-17-6-4-5-16-24-31)30(27-18-10-7-11-19-27,28-20-12-8-13-21-28)29-22-14-9-15-23-29/h7-15,18-23H,2-6,16-17,24-26,31H2,1H3.
What are the key properties of N'-butyl-N'-tritylheptane-1,7-diamine?
N'-butyl-N'-tritylheptane-1,7-diamine has a molecular weight of 428.66 g/mol, XLogP of 6.99, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-N'-tritylheptane-1,7-diamine is sourced from PubChem (CID 163501061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).