N,N,N',N'-tetrakis[2-[bis(2-iodoethyl)amino]ethyl]butane-1,4-diamine

C28H56I8N6 — CID 58300626

IUPACN,N,N',N'-tetrakis[2-[bis(2-iodoethyl)amino]ethyl]butane-1,4-diamine
SMILESICCN(CCI)CCN(CCCCN(CCN(CCI)CCI)CCN(CCI)CCI)CCN(CCI)CCI
InChIInChI=1S/C28H56I8N6/c29-3-13-39(14-4-30)25-21-37(22-26-40(15-5-31)16-6-32)11-1-2-12-38(23-27-41(17-7-33)18-8-34)24-28-42(19-9-35)20-10-36/h1-28H2
InChIKeyGYIJHDULKPCAAR-UHFFFAOYSA-N
MW1492.03 g/mol
LogP7.06
Rot. Bonds33

About N,N,N',N'-tetrakis[2-[bis(2-iodoethyl)amino]ethyl]butane-1,4-diamine

N,N,N',N'-tetrakis[2-[bis(2-iodoethyl)amino]ethyl]butane-1,4-diamine (PubChem CID 58300626) has the molecular formula C28H56I8N6 and a molecular weight of 1492.03 g/mol. Its IUPAC name is N,N,N',N'-tetrakis[2-[bis(2-iodoethyl)amino]ethyl]butane-1,4-diamine.

Molecular Properties

Compound NameN,N,N',N'-tetrakis[2-[bis(2-iodoethyl)amino]ethyl]butane-1,4-diamine
PubChem CID58300626
Molecular FormulaC28H56I8N6
Molecular Weight1492.03 g/mol
Exact Mass1491.69
IUPAC NameN,N,N',N'-tetrakis[2-[bis(2-iodoethyl)amino]ethyl]butane-1,4-diamine
SMILESICCN(CCI)CCN(CCCCN(CCN(CCI)CCI)CCN(CCI)CCI)CCN(CCI)CCI
InChIInChI=1S/C28H56I8N6/c29-3-13-39(14-4-30)25-21-37(22-26-40(15-5-31)16-6-32)11-1-2-12-38(23-27-41(17-7-33)18-8-34)24-28-42(19-9-35)20-10-36/h1-28H2
InChIKeyGYIJHDULKPCAAR-UHFFFAOYSA-N
XLogP7.06
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001492.03
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-iodoethyl)-N-propylbutan-1-amine
CID 143831432
2-[2-hydroxyethyl(2-iodoethyl)amino]ethanol
CID 57225971
N-(2-iodoethyl)-N-propylpropan-1-amine
CID 88928815
N'-[2-[2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl-nonylamino]ethyl]-N,N,N'-tri(nonyl)ethane-1,2-diamine
CID 150336952
N'-[2-(dioctylamino)ethyl]-N,N,N'-trioctylethane-1,2-diamine
CID 88792615
N,N,N',N'-tetrakis(2-bromoethyl)butane-1,4-diamine
CID 58300614
N,N,N',N'-tetrabutylethane-1,2-diamine
CID 5224972
N,N,N',N'-tetra(undecyl)pentane-1,5-diamine
CID 152635971
N-pentadecyl-N-pentylpentadecan-1-amine
CID 139722928
N,N,N',N'-tetrakis(3-aminopropyl)decane-1,10-diamine
CID 87383613
N,N-didecyltridecan-1-amine
CID 139723202
N'-[2-[bis[2-[bis[2-(dimethylamino)ethyl]amino]ethyl]amino]ethyl]-N'-[2-(dimethylamino)ethyl]-N,N-dimethylethane-1,2-diamine;N',N'-bis[2-(dimethylamino)ethyl]-N,N-dimethylethane-1,2-diamine;N,N,N',N'-tetrakis[2-(dimethylamino)ethyl]propane-1,3-diamine
CID 160549747

Frequently Asked Questions

What is the IUPAC name of N,N,N',N'-tetrakis[2-[bis(2-iodoethyl)amino]ethyl]butane-1,4-diamine?
The IUPAC name of N,N,N',N'-tetrakis[2-[bis(2-iodoethyl)amino]ethyl]butane-1,4-diamine (CID 58300626) is N,N,N',N'-tetrakis[2-[bis(2-iodoethyl)amino]ethyl]butane-1,4-diamine.
What is the SMILES notation for N,N,N',N'-tetrakis[2-[bis(2-iodoethyl)amino]ethyl]butane-1,4-diamine?
The canonical SMILES for N,N,N',N'-tetrakis[2-[bis(2-iodoethyl)amino]ethyl]butane-1,4-diamine is ICCN(CCI)CCN(CCCCN(CCN(CCI)CCI)CCN(CCI)CCI)CCN(CCI)CCI.
What is the InChIKey of N,N,N',N'-tetrakis[2-[bis(2-iodoethyl)amino]ethyl]butane-1,4-diamine?
The InChIKey is GYIJHDULKPCAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56I8N6/c29-3-13-39(14-4-30)25-21-37(22-26-40(15-5-31)16-6-32)11-1-2-12-38(23-27-41(17-7-33)18-8-34)24-28-42(19-9-35)20-10-36/h1-28H2.
What are the key properties of N,N,N',N'-tetrakis[2-[bis(2-iodoethyl)amino]ethyl]butane-1,4-diamine?
N,N,N',N'-tetrakis[2-[bis(2-iodoethyl)amino]ethyl]butane-1,4-diamine has a molecular weight of 1492.03 g/mol, XLogP of 7.06, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N',N'-tetrakis[2-[bis(2-iodoethyl)amino]ethyl]butane-1,4-diamine is sourced from PubChem (CID 58300626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).