1,4,9,12-tetrakis(3-aminopropylamino)dodecane-5,8-dione

C24H54N8O2 — CID 169489086

IUPAC1,4,9,12-tetrakis(3-aminopropylamino)dodecane-5,8-dione
SMILESNCCCNCCCC(NCCCN)C(=O)CCC(=O)C(CCCNCCCN)NCCCN
InChIInChI=1S/C24H54N8O2/c25-11-3-17-29-15-1-7-21(31-19-5-13-27)23(33)9-10-24(34)22(32-20-6-14-28)8-2-16-30-18-4-12-26/h21-22,29-32H,1-20,25-28H2
InChIKeyFUPTXAHQTZUTQO-UHFFFAOYSA-N
MW486.75 g/mol
LogP-1.04
Rot. Bonds27

About 1,4,9,12-tetrakis(3-aminopropylamino)dodecane-5,8-dione

1,4,9,12-tetrakis(3-aminopropylamino)dodecane-5,8-dione (PubChem CID 169489086) has the molecular formula C24H54N8O2 and a molecular weight of 486.75 g/mol. Its IUPAC name is 1,4,9,12-tetrakis(3-aminopropylamino)dodecane-5,8-dione.

Molecular Properties

Compound Name1,4,9,12-tetrakis(3-aminopropylamino)dodecane-5,8-dione
PubChem CID169489086
Molecular FormulaC24H54N8O2
Molecular Weight486.75 g/mol
Exact Mass486.44
IUPAC Name1,4,9,12-tetrakis(3-aminopropylamino)dodecane-5,8-dione
SMILESNCCCNCCCC(NCCCN)C(=O)CCC(=O)C(CCCNCCCN)NCCCN
InChIInChI=1S/C24H54N8O2/c25-11-3-17-29-15-1-7-21(31-19-5-13-27)23(33)9-10-24(34)22(32-20-6-14-28)8-2-16-30-18-4-12-26/h21-22,29-32H,1-20,25-28H2
InChIKeyFUPTXAHQTZUTQO-UHFFFAOYSA-N
XLogP-1.04
TPSA186.34 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.75
LogP ≤ 5-1.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis(3-aminopropylamino)-N-(2-ethylsulfanylethyl)pentanamide
CID 88877319
N-[2-(2-amino-2-oxoethyl)sulfanylethyl]-2,5-bis(3-aminopropylamino)pentanamide
CID 88877300
3-amino-2-(deuterioamino)-N-ethylpropanamide;2-(3-aminopropylamino)-4-(butylamino)-N-ethylbutanamide
CID 159694374
N,N'-bis(3-aminopropyl)butane-1,4-diamine;butanedioic acid
CID 174466716
N'-(2-aminoethyl)-N-(3-aminopropyl)butane-1,4-diamine
CID 118361903
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;N'-[2-(3-aminopropylamino)ethyl]propane-1,3-diamine
CID 23206687
(2S)-6-amino-2-(4-carboxybutylamino)hexanoic acid
CID 164521049
(2S)-2-(3-aminopropylamino)-5-[bis(3-aminopropyl)amino]pentanoic acid
CID 11141221
5-amino-2-(6-aminohexylamino)pentanoic acid;trihydrochloride
CID 174056033
4-(2-aminoethylamino)butane-1,1-diol
CID 87239429
2-(6-aminohexylamino)decanedioic acid
CID 140815288
3-[3-(3-aminopropylamino)propylamino]propanamide
CID 87496464

Frequently Asked Questions

What is the IUPAC name of 1,4,9,12-tetrakis(3-aminopropylamino)dodecane-5,8-dione?
The IUPAC name of 1,4,9,12-tetrakis(3-aminopropylamino)dodecane-5,8-dione (CID 169489086) is 1,4,9,12-tetrakis(3-aminopropylamino)dodecane-5,8-dione.
What is the SMILES notation for 1,4,9,12-tetrakis(3-aminopropylamino)dodecane-5,8-dione?
The canonical SMILES for 1,4,9,12-tetrakis(3-aminopropylamino)dodecane-5,8-dione is NCCCNCCCC(NCCCN)C(=O)CCC(=O)C(CCCNCCCN)NCCCN.
What is the InChIKey of 1,4,9,12-tetrakis(3-aminopropylamino)dodecane-5,8-dione?
The InChIKey is FUPTXAHQTZUTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H54N8O2/c25-11-3-17-29-15-1-7-21(31-19-5-13-27)23(33)9-10-24(34)22(32-20-6-14-28)8-2-16-30-18-4-12-26/h21-22,29-32H,1-20,25-28H2.
What are the key properties of 1,4,9,12-tetrakis(3-aminopropylamino)dodecane-5,8-dione?
1,4,9,12-tetrakis(3-aminopropylamino)dodecane-5,8-dione has a molecular weight of 486.75 g/mol, XLogP of -1.04, 27 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,9,12-tetrakis(3-aminopropylamino)dodecane-5,8-dione is sourced from PubChem (CID 169489086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).