N-dodecyl-N-(oxiran-2-ylmethyl)dodecan-1-amine

C27H55NO — CID 88678513

IUPACN-dodecyl-N-(oxiran-2-ylmethyl)dodecan-1-amine
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)CC1CO1
InChIInChI=1S/C27H55NO/c1-3-5-7-9-11-13-15-17-19-21-23-28(25-27-26-29-27)24-22-20-18-16-14-12-10-8-6-4-2/h27H,3-26H2,1-2H3
InChIKeyUKFYCDAGGRWGSB-UHFFFAOYSA-N
MW409.74 g/mol
LogP8.53
Rot. Bonds24

About N-dodecyl-N-(oxiran-2-ylmethyl)dodecan-1-amine

N-dodecyl-N-(oxiran-2-ylmethyl)dodecan-1-amine (PubChem CID 88678513) has the molecular formula C27H55NO and a molecular weight of 409.74 g/mol. Its IUPAC name is N-dodecyl-N-(oxiran-2-ylmethyl)dodecan-1-amine.

Molecular Properties

Compound NameN-dodecyl-N-(oxiran-2-ylmethyl)dodecan-1-amine
PubChem CID88678513
Molecular FormulaC27H55NO
Molecular Weight409.74 g/mol
Exact Mass409.43
IUPAC NameN-dodecyl-N-(oxiran-2-ylmethyl)dodecan-1-amine
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)CC1CO1
InChIInChI=1S/C27H55NO/c1-3-5-7-9-11-13-15-17-19-21-23-28(25-27-26-29-27)24-22-20-18-16-14-12-10-8-6-4-2/h27H,3-26H2,1-2H3
InChIKeyUKFYCDAGGRWGSB-UHFFFAOYSA-N
XLogP8.53
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.74
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-dodecyl-N-(oxiran-2-ylmethyl)dodecan-1-amine?
The IUPAC name of N-dodecyl-N-(oxiran-2-ylmethyl)dodecan-1-amine (CID 88678513) is N-dodecyl-N-(oxiran-2-ylmethyl)dodecan-1-amine.
What is the SMILES notation for N-dodecyl-N-(oxiran-2-ylmethyl)dodecan-1-amine?
The canonical SMILES for N-dodecyl-N-(oxiran-2-ylmethyl)dodecan-1-amine is CCCCCCCCCCCCN(CCCCCCCCCCCC)CC1CO1.
What is the InChIKey of N-dodecyl-N-(oxiran-2-ylmethyl)dodecan-1-amine?
The InChIKey is UKFYCDAGGRWGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NO/c1-3-5-7-9-11-13-15-17-19-21-23-28(25-27-26-29-27)24-22-20-18-16-14-12-10-8-6-4-2/h27H,3-26H2,1-2H3.
What are the key properties of N-dodecyl-N-(oxiran-2-ylmethyl)dodecan-1-amine?
N-dodecyl-N-(oxiran-2-ylmethyl)dodecan-1-amine has a molecular weight of 409.74 g/mol, XLogP of 8.53, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-N-(oxiran-2-ylmethyl)dodecan-1-amine is sourced from PubChem (CID 88678513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).