1-N-[(6-bromo-2-pyridinyl)methyl]-1-N,4-N-dipropyl-4-N-[[6-(2,4,6-trimethylphenyl)-2-pyridinyl]methyl]hexane-1,4-diamine

C33H47BrN4 — CID 87703323

IUPAC1-N-[(6-bromo-2-pyridinyl)methyl]-1-N,4-N-dipropyl-4-N-[[6-(2,4,6-trimethylphenyl)-2-pyridinyl]methyl]hexane-1,4-diamine
SMILESCCCN(CCCC(CC)N(CCC)Cc1cccc(-c2c(C)cc(C)cc2C)n1)Cc1cccc(Br)n1
InChIInChI=1S/C33H47BrN4/c1-7-18-37(23-28-14-11-17-32(34)36-28)20-12-15-30(9-3)38(19-8-2)24-29-13-10-16-31(35-29)33-26(5)21-25(4)22-27(33)6/h10-11,13-14,16-17,21-22,30H,7-9,12,15,18-20,23-24H2,1-6H3
InChIKeyHKTHWSJCQXCHRE-UHFFFAOYSA-N
MW579.67 g/mol
LogP8.51
Rot. Bonds15

About 1-N-[(6-bromo-2-pyridinyl)methyl]-1-N,4-N-dipropyl-4-N-[[6-(2,4,6-trimethylphenyl)-2-pyridinyl]methyl]hexane-1,4-diamine

1-N-[(6-bromo-2-pyridinyl)methyl]-1-N,4-N-dipropyl-4-N-[[6-(2,4,6-trimethylphenyl)-2-pyridinyl]methyl]hexane-1,4-diamine (PubChem CID 87703323) has the molecular formula C33H47BrN4 and a molecular weight of 579.67 g/mol. Its IUPAC name is 1-N-[(6-bromo-2-pyridinyl)methyl]-1-N,4-N-dipropyl-4-N-[[6-(2,4,6-trimethylphenyl)-2-pyridinyl]methyl]hexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[(6-bromo-2-pyridinyl)methyl]-1-N,4-N-dipropyl-4-N-[[6-(2,4,6-trimethylphenyl)-2-pyridinyl]methyl]hexane-1,4-diamine
PubChem CID87703323
Molecular FormulaC33H47BrN4
Molecular Weight579.67 g/mol
Exact Mass578.30
IUPAC Name1-N-[(6-bromo-2-pyridinyl)methyl]-1-N,4-N-dipropyl-4-N-[[6-(2,4,6-trimethylphenyl)-2-pyridinyl]methyl]hexane-1,4-diamine
SMILESCCCN(CCCC(CC)N(CCC)Cc1cccc(-c2c(C)cc(C)cc2C)n1)Cc1cccc(Br)n1
InChIInChI=1S/C33H47BrN4/c1-7-18-37(23-28-14-11-17-32(34)36-28)20-12-15-30(9-3)38(19-8-2)24-29-13-10-16-31(35-29)33-26(5)21-25(4)22-27(33)6/h10-11,13-14,16-17,21-22,30H,7-9,12,15,18-20,23-24H2,1-6H3
InChIKeyHKTHWSJCQXCHRE-UHFFFAOYSA-N
XLogP8.51
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(6-bromo-2-pyridinyl)methyl]-1-N,4-N-dipropyl-4-N-[[6-(2,4,6-trimethylphenyl)-2-pyridinyl]methyl]hexane-1,4-diamine?
The IUPAC name of 1-N-[(6-bromo-2-pyridinyl)methyl]-1-N,4-N-dipropyl-4-N-[[6-(2,4,6-trimethylphenyl)-2-pyridinyl]methyl]hexane-1,4-diamine (CID 87703323) is 1-N-[(6-bromo-2-pyridinyl)methyl]-1-N,4-N-dipropyl-4-N-[[6-(2,4,6-trimethylphenyl)-2-pyridinyl]methyl]hexane-1,4-diamine.
What is the SMILES notation for 1-N-[(6-bromo-2-pyridinyl)methyl]-1-N,4-N-dipropyl-4-N-[[6-(2,4,6-trimethylphenyl)-2-pyridinyl]methyl]hexane-1,4-diamine?
The canonical SMILES for 1-N-[(6-bromo-2-pyridinyl)methyl]-1-N,4-N-dipropyl-4-N-[[6-(2,4,6-trimethylphenyl)-2-pyridinyl]methyl]hexane-1,4-diamine is CCCN(CCCC(CC)N(CCC)Cc1cccc(-c2c(C)cc(C)cc2C)n1)Cc1cccc(Br)n1.
What is the InChIKey of 1-N-[(6-bromo-2-pyridinyl)methyl]-1-N,4-N-dipropyl-4-N-[[6-(2,4,6-trimethylphenyl)-2-pyridinyl]methyl]hexane-1,4-diamine?
The InChIKey is HKTHWSJCQXCHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47BrN4/c1-7-18-37(23-28-14-11-17-32(34)36-28)20-12-15-30(9-3)38(19-8-2)24-29-13-10-16-31(35-29)33-26(5)21-25(4)22-27(33)6/h10-11,13-14,16-17,21-22,30H,7-9,12,15,18-20,23-24H2,1-6H3.
What are the key properties of 1-N-[(6-bromo-2-pyridinyl)methyl]-1-N,4-N-dipropyl-4-N-[[6-(2,4,6-trimethylphenyl)-2-pyridinyl]methyl]hexane-1,4-diamine?
1-N-[(6-bromo-2-pyridinyl)methyl]-1-N,4-N-dipropyl-4-N-[[6-(2,4,6-trimethylphenyl)-2-pyridinyl]methyl]hexane-1,4-diamine has a molecular weight of 579.67 g/mol, XLogP of 8.51, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(6-bromo-2-pyridinyl)methyl]-1-N,4-N-dipropyl-4-N-[[6-(2,4,6-trimethylphenyl)-2-pyridinyl]methyl]hexane-1,4-diamine is sourced from PubChem (CID 87703323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).