N-dodecyl-N-(1,2,4-triazol-1-ylmethyl)dodecan-1-amine

C27H54N4 — CID 130421559

IUPACN-dodecyl-N-(1,2,4-triazol-1-ylmethyl)dodecan-1-amine
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)Cn1cncn1
InChIInChI=1S/C27H54N4/c1-3-5-7-9-11-13-15-17-19-21-23-30(27-31-26-28-25-29-31)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24,27H2,1-2H3
InChIKeyQNHKVQHTGCPIOQ-UHFFFAOYSA-N
MW434.76 g/mol
LogP8.38
Rot. Bonds24

About N-dodecyl-N-(1,2,4-triazol-1-ylmethyl)dodecan-1-amine

N-dodecyl-N-(1,2,4-triazol-1-ylmethyl)dodecan-1-amine (PubChem CID 130421559) has the molecular formula C27H54N4 and a molecular weight of 434.76 g/mol. Its IUPAC name is N-dodecyl-N-(1,2,4-triazol-1-ylmethyl)dodecan-1-amine.

Molecular Properties

Compound NameN-dodecyl-N-(1,2,4-triazol-1-ylmethyl)dodecan-1-amine
PubChem CID130421559
Molecular FormulaC27H54N4
Molecular Weight434.76 g/mol
Exact Mass434.43
IUPAC NameN-dodecyl-N-(1,2,4-triazol-1-ylmethyl)dodecan-1-amine
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)Cn1cncn1
InChIInChI=1S/C27H54N4/c1-3-5-7-9-11-13-15-17-19-21-23-30(27-31-26-28-25-29-31)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24,27H2,1-2H3
InChIKeyQNHKVQHTGCPIOQ-UHFFFAOYSA-N
XLogP8.38
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.76
LogP ≤ 58.38
H-Bond Donors ≤ 50
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 N-dodecyl-N-(1,2,4-triazol-1-ylmethyl)dodecan-1-amine?
The IUPAC name of N-dodecyl-N-(1,2,4-triazol-1-ylmethyl)dodecan-1-amine (CID 130421559) is N-dodecyl-N-(1,2,4-triazol-1-ylmethyl)dodecan-1-amine.
What is the SMILES notation for N-dodecyl-N-(1,2,4-triazol-1-ylmethyl)dodecan-1-amine?
The canonical SMILES for N-dodecyl-N-(1,2,4-triazol-1-ylmethyl)dodecan-1-amine is CCCCCCCCCCCCN(CCCCCCCCCCCC)Cn1cncn1.
What is the InChIKey of N-dodecyl-N-(1,2,4-triazol-1-ylmethyl)dodecan-1-amine?
The InChIKey is QNHKVQHTGCPIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54N4/c1-3-5-7-9-11-13-15-17-19-21-23-30(27-31-26-28-25-29-31)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24,27H2,1-2H3.
What are the key properties of N-dodecyl-N-(1,2,4-triazol-1-ylmethyl)dodecan-1-amine?
N-dodecyl-N-(1,2,4-triazol-1-ylmethyl)dodecan-1-amine has a molecular weight of 434.76 g/mol, XLogP of 8.38, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-N-(1,2,4-triazol-1-ylmethyl)dodecan-1-amine is sourced from PubChem (CID 130421559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).