N-but-2-enyl-N-dodecyldodecan-1-amine;hydrobromide

C28H58BrN — CID 173009640

IUPACN-but-2-enyl-N-dodecyldodecan-1-amine;hydrobromide
SMILESBr.CC=CCN(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C28H57N.BrH/c1-4-7-10-12-14-16-18-20-22-24-27-29(26-9-6-3)28-25-23-21-19-17-15-13-11-8-5-2;/h6,9H,4-5,7-8,10-28H2,1-3H3;1H
InChIKeyFTTTUAOXIUBKGK-UHFFFAOYSA-N
MW488.68 g/mol
LogP10.28
Rot. Bonds24

About N-but-2-enyl-N-dodecyldodecan-1-amine;hydrobromide

N-but-2-enyl-N-dodecyldodecan-1-amine;hydrobromide (PubChem CID 173009640) has the molecular formula C28H58BrN and a molecular weight of 488.68 g/mol. Its IUPAC name is N-but-2-enyl-N-dodecyldodecan-1-amine;hydrobromide.

Molecular Properties

Compound NameN-but-2-enyl-N-dodecyldodecan-1-amine;hydrobromide
PubChem CID173009640
Molecular FormulaC28H58BrN
Molecular Weight488.68 g/mol
Exact Mass487.38
IUPAC NameN-but-2-enyl-N-dodecyldodecan-1-amine;hydrobromide
SMILESBr.CC=CCN(CCCCCCCCCCCC)CCCCCCCCCCCC
InChIInChI=1S/C28H57N.BrH/c1-4-7-10-12-14-16-18-20-22-24-27-29(26-9-6-3)28-25-23-21-19-17-15-13-11-8-5-2;/h6,9H,4-5,7-8,10-28H2,1-3H3;1H
InChIKeyFTTTUAOXIUBKGK-UHFFFAOYSA-N
XLogP10.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.68
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

lithium;N-[(E)-but-2-enyl]-N-octyloctan-1-amine;hydride
CID 174719657
2-[but-2-enyl(octadec-9-enyl)amino]ethanesulfonic acid
CID 173463847
N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N-dioctyloctan-1-amine
CID 14227
N,N-dihexyloctan-1-amine
CID 21418080
N-docosyl-N-icosyldocosan-1-amine
CID 23464225
N,N-dipentylhexadecan-1-amine
CID 139723811
N-pentadecyl-N-pentylpentadecan-1-amine
CID 139722928
N,N,N',N'-tetra(undecyl)pentane-1,5-diamine
CID 152635971
N-heptadecyl-N-heptylheptadecan-1-amine
CID 139722683
N,N-didecyltridecan-1-amine
CID 139723202

Frequently Asked Questions

What is the IUPAC name of N-but-2-enyl-N-dodecyldodecan-1-amine;hydrobromide?
The IUPAC name of N-but-2-enyl-N-dodecyldodecan-1-amine;hydrobromide (CID 173009640) is N-but-2-enyl-N-dodecyldodecan-1-amine;hydrobromide.
What is the SMILES notation for N-but-2-enyl-N-dodecyldodecan-1-amine;hydrobromide?
The canonical SMILES for N-but-2-enyl-N-dodecyldodecan-1-amine;hydrobromide is Br.CC=CCN(CCCCCCCCCCCC)CCCCCCCCCCCC.
What is the InChIKey of N-but-2-enyl-N-dodecyldodecan-1-amine;hydrobromide?
The InChIKey is FTTTUAOXIUBKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57N.BrH/c1-4-7-10-12-14-16-18-20-22-24-27-29(26-9-6-3)28-25-23-21-19-17-15-13-11-8-5-2;/h6,9H,4-5,7-8,10-28H2,1-3H3;1H.
What are the key properties of N-but-2-enyl-N-dodecyldodecan-1-amine;hydrobromide?
N-but-2-enyl-N-dodecyldodecan-1-amine;hydrobromide has a molecular weight of 488.68 g/mol, XLogP of 10.28, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-enyl-N-dodecyldodecan-1-amine;hydrobromide is sourced from PubChem (CID 173009640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).