1-N'-[2-[2-(2-aminopropylamino)propylamino]propyl]tetracosane-1,1,6-triamine

C33H74N6 — CID 88512962

IUPAC1-N'-[2-[2-(2-aminopropylamino)propylamino]propyl]tetracosane-1,1,6-triamine
SMILESCCCCCCCCCCCCCCCCCCC(N)CCCCC(N)NCC(C)NCC(C)NCC(C)N
InChIInChI=1S/C33H74N6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32(35)24-21-22-25-33(36)39-28-31(4)38-27-30(3)37-26-29(2)34/h29-33,37-39H,5-28,34-36H2,1-4H3
InChIKeyKIXABLQHECKWTF-UHFFFAOYSA-N
MW555.00 g/mol
LogP6.70
Rot. Bonds31

About 1-N'-[2-[2-(2-aminopropylamino)propylamino]propyl]tetracosane-1,1,6-triamine

1-N'-[2-[2-(2-aminopropylamino)propylamino]propyl]tetracosane-1,1,6-triamine (PubChem CID 88512962) has the molecular formula C33H74N6 and a molecular weight of 555.00 g/mol. Its IUPAC name is 1-N'-[2-[2-(2-aminopropylamino)propylamino]propyl]tetracosane-1,1,6-triamine.

Molecular Properties

Compound Name1-N'-[2-[2-(2-aminopropylamino)propylamino]propyl]tetracosane-1,1,6-triamine
PubChem CID88512962
Molecular FormulaC33H74N6
Molecular Weight555.00 g/mol
Exact Mass554.60
IUPAC Name1-N'-[2-[2-(2-aminopropylamino)propylamino]propyl]tetracosane-1,1,6-triamine
SMILESCCCCCCCCCCCCCCCCCCC(N)CCCCC(N)NCC(C)NCC(C)NCC(C)N
InChIInChI=1S/C33H74N6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32(35)24-21-22-25-33(36)39-28-31(4)38-27-30(3)37-26-29(2)34/h29-33,37-39H,5-28,34-36H2,1-4H3
InChIKeyKIXABLQHECKWTF-UHFFFAOYSA-N
XLogP6.70
TPSA114.15 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500555.00
LogP ≤ 56.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-N-[1-[1-(hexadecylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine
CID 18792189
1-N-[1-[1-(docosylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine
CID 18794953
1-N-hexan-2-ylpropane-1,2-diamine
CID 62201000
nonadecane-2,14-diamine
CID 89095951
pentacosan-7-amine
CID 88938409
nonapentacontan-30-amine
CID 118952570
henicosane-8,14-diamine;dihydrochloride
CID 170909168
octadecan-9-amine;hydrochloride
CID 19002510
1-N-propan-2-yldodecane-1,3-diamine
CID 175283209
(2S)-1-N-[(3R)-3-methylundecyl]propane-1,2-diamine
CID 165044309
(2S)-tridecan-2-amine
CID 24884182
(4R)-tridecan-4-amine
CID 150614684

Frequently Asked Questions

What is the IUPAC name of 1-N'-[2-[2-(2-aminopropylamino)propylamino]propyl]tetracosane-1,1,6-triamine?
The IUPAC name of 1-N'-[2-[2-(2-aminopropylamino)propylamino]propyl]tetracosane-1,1,6-triamine (CID 88512962) is 1-N'-[2-[2-(2-aminopropylamino)propylamino]propyl]tetracosane-1,1,6-triamine.
What is the SMILES notation for 1-N'-[2-[2-(2-aminopropylamino)propylamino]propyl]tetracosane-1,1,6-triamine?
The canonical SMILES for 1-N'-[2-[2-(2-aminopropylamino)propylamino]propyl]tetracosane-1,1,6-triamine is CCCCCCCCCCCCCCCCCCC(N)CCCCC(N)NCC(C)NCC(C)NCC(C)N.
What is the InChIKey of 1-N'-[2-[2-(2-aminopropylamino)propylamino]propyl]tetracosane-1,1,6-triamine?
The InChIKey is KIXABLQHECKWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H74N6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32(35)24-21-22-25-33(36)39-28-31(4)38-27-30(3)37-26-29(2)34/h29-33,37-39H,5-28,34-36H2,1-4H3.
What are the key properties of 1-N'-[2-[2-(2-aminopropylamino)propylamino]propyl]tetracosane-1,1,6-triamine?
1-N'-[2-[2-(2-aminopropylamino)propylamino]propyl]tetracosane-1,1,6-triamine has a molecular weight of 555.00 g/mol, XLogP of 6.70, 31 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[2-[2-(2-aminopropylamino)propylamino]propyl]tetracosane-1,1,6-triamine is sourced from PubChem (CID 88512962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).