1-N',1-N",1-N"-tris(prop-2-enyl)dodecane-1,1,1-triamine

C21H41N3 — CID 118539128

IUPAC1-N',1-N",1-N"-tris(prop-2-enyl)dodecane-1,1,1-triamine
SMILESC=CCNC(N)(CCCCCCCCCCC)N(CC=C)CC=C
InChIInChI=1S/C21H41N3/c1-5-9-10-11-12-13-14-15-16-17-21(22,23-18-6-2)24(19-7-3)20-8-4/h6-8,23H,2-5,9-20,22H2,1H3
InChIKeyPJBKCQGPXVNYSO-UHFFFAOYSA-N
MW335.58 g/mol
LogP4.97
Rot. Bonds18

About 1-N',1-N",1-N"-tris(prop-2-enyl)dodecane-1,1,1-triamine

1-N',1-N",1-N"-tris(prop-2-enyl)dodecane-1,1,1-triamine (PubChem CID 118539128) has the molecular formula C21H41N3 and a molecular weight of 335.58 g/mol. Its IUPAC name is 1-N',1-N",1-N"-tris(prop-2-enyl)dodecane-1,1,1-triamine.

Molecular Properties

Compound Name1-N',1-N",1-N"-tris(prop-2-enyl)dodecane-1,1,1-triamine
PubChem CID118539128
Molecular FormulaC21H41N3
Molecular Weight335.58 g/mol
Exact Mass335.33
IUPAC Name1-N',1-N",1-N"-tris(prop-2-enyl)dodecane-1,1,1-triamine
SMILESC=CCNC(N)(CCCCCCCCCCC)N(CC=C)CC=C
InChIInChI=1S/C21H41N3/c1-5-9-10-11-12-13-14-15-16-17-21(22,23-18-6-2)24(19-7-3)20-8-4/h6-8,23H,2-5,9-20,22H2,1H3
InChIKeyPJBKCQGPXVNYSO-UHFFFAOYSA-N
XLogP4.97
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.58
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-N',1-N",1-N"-tris(prop-2-enyl)hexane-1,1,1-triamine
CID 118539201
N-icosan-2-yl-N-prop-2-enylicosan-2-amine;hydrochloride
CID 175193055
ethyl 2-methyl-2-(prop-2-enylamino)octanoate
CID 55063200
N,2-dimethyl-N-prop-2-enyltridecan-2-amine
CID 174634472
N,N-bis(prop-2-enyl)hexadecan-1-amine;N-prop-2-enylprop-2-en-1-amine
CID 174680920
N,N-bis(prop-2-enyl)undecan-1-amine
CID 10156078
4-prop-2-enylpentadec-1-en-4-amine;hydrobromide
CID 175561097
2-N,2-N-dibromo-2,3-dimethyl-3-N-octyl-3-N-prop-2-enylbutane-2,3-diamine
CID 141468529
N-methyl-N-prop-2-enylhexadecan-1-amine
CID 100953658
N,N-bis(prop-2-enyl)octadecan-1-amine;hydrochloride
CID 88725807
N-prop-2-enyltridecan-1-amine
CID 22467882
N,N-dimethylprop-2-en-1-amine;octadecane;hydrochloride
CID 174528085

Frequently Asked Questions

What is the IUPAC name of 1-N',1-N",1-N"-tris(prop-2-enyl)dodecane-1,1,1-triamine?
The IUPAC name of 1-N',1-N",1-N"-tris(prop-2-enyl)dodecane-1,1,1-triamine (CID 118539128) is 1-N',1-N",1-N"-tris(prop-2-enyl)dodecane-1,1,1-triamine.
What is the SMILES notation for 1-N',1-N",1-N"-tris(prop-2-enyl)dodecane-1,1,1-triamine?
The canonical SMILES for 1-N',1-N",1-N"-tris(prop-2-enyl)dodecane-1,1,1-triamine is C=CCNC(N)(CCCCCCCCCCC)N(CC=C)CC=C.
What is the InChIKey of 1-N',1-N",1-N"-tris(prop-2-enyl)dodecane-1,1,1-triamine?
The InChIKey is PJBKCQGPXVNYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N3/c1-5-9-10-11-12-13-14-15-16-17-21(22,23-18-6-2)24(19-7-3)20-8-4/h6-8,23H,2-5,9-20,22H2,1H3.
What are the key properties of 1-N',1-N",1-N"-tris(prop-2-enyl)dodecane-1,1,1-triamine?
1-N',1-N",1-N"-tris(prop-2-enyl)dodecane-1,1,1-triamine has a molecular weight of 335.58 g/mol, XLogP of 4.97, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',1-N",1-N"-tris(prop-2-enyl)dodecane-1,1,1-triamine is sourced from PubChem (CID 118539128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).