1-N,1-N,4-N,4-N-tetrahexylbenzene-1,4-diamine

C30H56N2 — CID 71357351

IUPAC1-N,1-N,4-N,4-N-tetrahexylbenzene-1,4-diamine
SMILESCCCCCCN(CCCCCC)c1ccc(N(CCCCCC)CCCCCC)cc1
InChIInChI=1S/C30H56N2/c1-5-9-13-17-25-31(26-18-14-10-6-2)29-21-23-30(24-22-29)32(27-19-15-11-7-3)28-20-16-12-8-4/h21-24H,5-20,25-28H2,1-4H3
InChIKeyUYUHEEPTGYUKMV-UHFFFAOYSA-N
MW444.79 g/mol
LogP9.62
Rot. Bonds22

About 1-N,1-N,4-N,4-N-tetrahexylbenzene-1,4-diamine

1-N,1-N,4-N,4-N-tetrahexylbenzene-1,4-diamine (PubChem CID 71357351) has the molecular formula C30H56N2 and a molecular weight of 444.79 g/mol. Its IUPAC name is 1-N,1-N,4-N,4-N-tetrahexylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N,1-N,4-N,4-N-tetrahexylbenzene-1,4-diamine
PubChem CID71357351
Molecular FormulaC30H56N2
Molecular Weight444.79 g/mol
Exact Mass444.44
IUPAC Name1-N,1-N,4-N,4-N-tetrahexylbenzene-1,4-diamine
SMILESCCCCCCN(CCCCCC)c1ccc(N(CCCCCC)CCCCCC)cc1
InChIInChI=1S/C30H56N2/c1-5-9-13-17-25-31(26-18-14-10-6-2)29-21-23-30(24-22-29)32(27-19-15-11-7-3)28-20-16-12-8-4/h21-24H,5-20,25-28H2,1-4H3
InChIKeyUYUHEEPTGYUKMV-UHFFFAOYSA-N
XLogP9.62
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.79
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,4-N,4-N-tetrahexylbenzene-1,4-diamine?
The IUPAC name of 1-N,1-N,4-N,4-N-tetrahexylbenzene-1,4-diamine (CID 71357351) is 1-N,1-N,4-N,4-N-tetrahexylbenzene-1,4-diamine.
What is the SMILES notation for 1-N,1-N,4-N,4-N-tetrahexylbenzene-1,4-diamine?
The canonical SMILES for 1-N,1-N,4-N,4-N-tetrahexylbenzene-1,4-diamine is CCCCCCN(CCCCCC)c1ccc(N(CCCCCC)CCCCCC)cc1.
What is the InChIKey of 1-N,1-N,4-N,4-N-tetrahexylbenzene-1,4-diamine?
The InChIKey is UYUHEEPTGYUKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N2/c1-5-9-13-17-25-31(26-18-14-10-6-2)29-21-23-30(24-22-29)32(27-19-15-11-7-3)28-20-16-12-8-4/h21-24H,5-20,25-28H2,1-4H3.
What are the key properties of 1-N,1-N,4-N,4-N-tetrahexylbenzene-1,4-diamine?
1-N,1-N,4-N,4-N-tetrahexylbenzene-1,4-diamine has a molecular weight of 444.79 g/mol, XLogP of 9.62, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,4-N,4-N-tetrahexylbenzene-1,4-diamine is sourced from PubChem (CID 71357351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).