N'-[7-(aziridin-1-yl)heptyl]-N-[3-(aziridin-1-yl)propyl]-N'-[2-[3-(aziridin-1-yl)propylamino]ethyl]butane-1,4-diamine

C25H52N6 — CID 160703215

IUPACN'-[7-(aziridin-1-yl)heptyl]-N-[3-(aziridin-1-yl)propyl]-N'-[2-[3-(aziridin-1-yl)propylamino]ethyl]butane-1,4-diamine
SMILESC(CCCN(CCCCNCCCN1CC1)CCNCCCN1CC1)CCCN1CC1
InChIInChI=1S/C25H52N6/c1(3-6-15-29-20-21-29)2-5-14-28(19-13-27-12-9-18-31-24-25-31)16-7-4-10-26-11-8-17-30-22-23-30/h26-27H,1-25H2
InChIKeyQLFCYGYHRGLZTN-UHFFFAOYSA-N
MW436.73 g/mol
LogP1.93
Rot. Bonds24

About N'-[7-(aziridin-1-yl)heptyl]-N-[3-(aziridin-1-yl)propyl]-N'-[2-[3-(aziridin-1-yl)propylamino]ethyl]butane-1,4-diamine

N'-[7-(aziridin-1-yl)heptyl]-N-[3-(aziridin-1-yl)propyl]-N'-[2-[3-(aziridin-1-yl)propylamino]ethyl]butane-1,4-diamine (PubChem CID 160703215) has the molecular formula C25H52N6 and a molecular weight of 436.73 g/mol. Its IUPAC name is N'-[7-(aziridin-1-yl)heptyl]-N-[3-(aziridin-1-yl)propyl]-N'-[2-[3-(aziridin-1-yl)propylamino]ethyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[7-(aziridin-1-yl)heptyl]-N-[3-(aziridin-1-yl)propyl]-N'-[2-[3-(aziridin-1-yl)propylamino]ethyl]butane-1,4-diamine
PubChem CID160703215
Molecular FormulaC25H52N6
Molecular Weight436.73 g/mol
Exact Mass436.43
IUPAC NameN'-[7-(aziridin-1-yl)heptyl]-N-[3-(aziridin-1-yl)propyl]-N'-[2-[3-(aziridin-1-yl)propylamino]ethyl]butane-1,4-diamine
SMILESC(CCCN(CCCCNCCCN1CC1)CCNCCCN1CC1)CCCN1CC1
InChIInChI=1S/C25H52N6/c1(3-6-15-29-20-21-29)2-5-14-28(19-13-27-12-9-18-31-24-25-31)16-7-4-10-26-11-8-17-30-22-23-30/h26-27H,1-25H2
InChIKeyQLFCYGYHRGLZTN-UHFFFAOYSA-N
XLogP1.93
TPSA36.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.73
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

4-piperidin-1-yl-N-(3-piperidin-1-ylpropyl)butan-1-amine
CID 142273923
N'-dodecyl-N-[2-[4-[2-[dodecyl(ethyl)amino]ethyl]piperazin-1-yl]ethyl]-N'-undecylethane-1,2-diamine
CID 156799393
N,N',N'-tridodecylethane-1,2-diamine
CID 166798413
N'-[2-[4-(6-aminohexyl)piperazin-1-yl]ethyl]hexane-1,6-diamine
CID 155822659
ethane;methanol;methyl 12-[2-[4-[2-[dodecyl-[2-(dodecylamino)ethyl]amino]ethyl]piperazin-1-yl]ethylamino]dodecanoate;hydrate
CID 142339167
N'-decyl-N'-[2-[2-(4-methylpiperazin-1-yl)ethylamino]ethyl]ethane-1,2-diamine
CID 59630651
3-(4-butylpiperazin-1-yl)-N-[3-(4-butylpiperazin-1-yl)propyl]propan-1-amine
CID 69028178
N'-[6-(azepan-1-yl)hexyl]hexane-1,6-diamine;ethane
CID 142304743
N-(3-pyrrolidin-1-ylpropyl)heptan-1-amine
CID 43130243
2-[di(nonyl)amino]-1-[4-[2-[2-(dodecylamino)ethyl-nonylamino]acetyl]piperazin-1-yl]ethanone
CID 142499529
N-[2-[4-[2-[methyl(pentyl)amino]ethyl]piperazin-1-yl]ethyl]heptan-1-amine
CID 143882413
N'-hexadecyl-N-[2-[hexadecyl(octadecyl)amino]ethyl]-N'-octadecylethane-1,2-diamine
CID 21492340

Frequently Asked Questions

What is the IUPAC name of N'-[7-(aziridin-1-yl)heptyl]-N-[3-(aziridin-1-yl)propyl]-N'-[2-[3-(aziridin-1-yl)propylamino]ethyl]butane-1,4-diamine?
The IUPAC name of N'-[7-(aziridin-1-yl)heptyl]-N-[3-(aziridin-1-yl)propyl]-N'-[2-[3-(aziridin-1-yl)propylamino]ethyl]butane-1,4-diamine (CID 160703215) is N'-[7-(aziridin-1-yl)heptyl]-N-[3-(aziridin-1-yl)propyl]-N'-[2-[3-(aziridin-1-yl)propylamino]ethyl]butane-1,4-diamine.
What is the SMILES notation for N'-[7-(aziridin-1-yl)heptyl]-N-[3-(aziridin-1-yl)propyl]-N'-[2-[3-(aziridin-1-yl)propylamino]ethyl]butane-1,4-diamine?
The canonical SMILES for N'-[7-(aziridin-1-yl)heptyl]-N-[3-(aziridin-1-yl)propyl]-N'-[2-[3-(aziridin-1-yl)propylamino]ethyl]butane-1,4-diamine is C(CCCN(CCCCNCCCN1CC1)CCNCCCN1CC1)CCCN1CC1.
What is the InChIKey of N'-[7-(aziridin-1-yl)heptyl]-N-[3-(aziridin-1-yl)propyl]-N'-[2-[3-(aziridin-1-yl)propylamino]ethyl]butane-1,4-diamine?
The InChIKey is QLFCYGYHRGLZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52N6/c1(3-6-15-29-20-21-29)2-5-14-28(19-13-27-12-9-18-31-24-25-31)16-7-4-10-26-11-8-17-30-22-23-30/h26-27H,1-25H2.
What are the key properties of N'-[7-(aziridin-1-yl)heptyl]-N-[3-(aziridin-1-yl)propyl]-N'-[2-[3-(aziridin-1-yl)propylamino]ethyl]butane-1,4-diamine?
N'-[7-(aziridin-1-yl)heptyl]-N-[3-(aziridin-1-yl)propyl]-N'-[2-[3-(aziridin-1-yl)propylamino]ethyl]butane-1,4-diamine has a molecular weight of 436.73 g/mol, XLogP of 1.93, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-(aziridin-1-yl)heptyl]-N-[3-(aziridin-1-yl)propyl]-N'-[2-[3-(aziridin-1-yl)propylamino]ethyl]butane-1,4-diamine is sourced from PubChem (CID 160703215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).