N-(2-aminoethyl)-N'-[2-(2-aminoethylamino)ethyl]-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-N-ethylbutane-1,4-diamine;N'-[2-[2-[2-aminoethyl(butyl)amino]ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]ethyl]ethane-1,2-diamine

C47H117N19 — CID 159625881

IUPACN-(2-aminoethyl)-N'-[2-(2-aminoethylamino)ethyl]-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-N-ethylbutane-1,4-diamine;N'-[2-[2-[2-aminoethyl(butyl)amino]ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]ethyl]ethane-1,2-diamine
SMILESCCCCN(CCN)CCN(CCNCCN)CCN(CCNC)CCN(CCC)CCN.CCN(CCN)CCCCN(CCNCCN)CCN(CCNC)CCN(CCN)CCN
InChIInChI=1S/C24H59N9.C23H58N10/c1-4-6-14-31(16-9-27)20-22-33(18-12-29-10-7-25)24-23-32(17-11-28-3)21-19-30(13-5-2)15-8-26;1-3-30(15-7-25)13-4-5-14-31(19-12-29-10-6-24)20-22-33(18-11-28-2)23-21-32(16-8-26)17-9-27/h28-29H,4-27H2,1-3H3;28-29H,3-27H2,1-2H3
InChIKeyMOMFBVKHBLWREU-UHFFFAOYSA-N
MW948.59 g/mol
LogP-3.27
Rot. Bonds52

About N-(2-aminoethyl)-N'-[2-(2-aminoethylamino)ethyl]-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-N-ethylbutane-1,4-diamine;N'-[2-[2-[2-aminoethyl(butyl)amino]ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]ethyl]ethane-1,2-diamine

N-(2-aminoethyl)-N'-[2-(2-aminoethylamino)ethyl]-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-N-ethylbutane-1,4-diamine;N'-[2-[2-[2-aminoethyl(butyl)amino]ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]ethyl]ethane-1,2-diamine (PubChem CID 159625881) has the molecular formula C47H117N19 and a molecular weight of 948.59 g/mol. Its IUPAC name is N-(2-aminoethyl)-N'-[2-(2-aminoethylamino)ethyl]-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-N-ethylbutane-1,4-diamine;N'-[2-[2-[2-aminoethyl(butyl)amino]ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-aminoethyl)-N'-[2-(2-aminoethylamino)ethyl]-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-N-ethylbutane-1,4-diamine;N'-[2-[2-[2-aminoethyl(butyl)amino]ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]ethyl]ethane-1,2-diamine
PubChem CID159625881
Molecular FormulaC47H117N19
Molecular Weight948.59 g/mol
Exact Mass947.97
IUPAC NameN-(2-aminoethyl)-N'-[2-(2-aminoethylamino)ethyl]-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-N-ethylbutane-1,4-diamine;N'-[2-[2-[2-aminoethyl(butyl)amino]ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]ethyl]ethane-1,2-diamine
SMILESCCCCN(CCN)CCN(CCNCCN)CCN(CCNC)CCN(CCC)CCN.CCN(CCN)CCCCN(CCNCCN)CCN(CCNC)CCN(CCN)CCN
InChIInChI=1S/C24H59N9.C23H58N10/c1-4-6-14-31(16-9-27)20-22-33(18-12-29-10-7-25)24-23-32(17-11-28-3)21-19-30(13-5-2)15-8-26;1-3-30(15-7-25)13-4-5-14-31(19-12-29-10-6-24)20-22-33(18-11-28-2)23-21-32(16-8-26)17-9-27/h28-29H,4-27H2,1-3H3;28-29H,3-27H2,1-2H3
InChIKeyMOMFBVKHBLWREU-UHFFFAOYSA-N
XLogP-3.27
TPSA256.18 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds52
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.59
LogP ≤ 5-3.27
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N-(2-aminoethyl)-N'-[2-(2-aminoethylamino)ethyl]-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-N-ethylbutane-1,4-diamine;N'-[2-[2-[2-aminoethyl(butyl)amino]ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]ethyl]ethane-1,2-diamine with MolForge

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Related Compounds

N'-[2-[2-[2-aminoethyl(butyl)amino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]ethyl]ethane-1,2-diamine
CID 159788489
N'-[2-[2-[2-[2-aminoethyl-[2-(methylamino)ethyl]amino]ethylamino]ethyl-[2-(methylamino)ethyl]amino]ethyl]ethane-1,2-diamine
CID 146523021
N-(2-aminoethyl)-N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethyl-methylamino]ethyl]-N-[2-[2-aminoethyl-[2-[2-aminoethyl(butyl)amino]ethyl]amino]ethyl]-N'-[2-[2-[2-(methylamino)ethylamino]ethylamino]ethyl]pentane-1,5-diamine
CID 160614598
N'-[2-[2-[2-aminoethyl-[2-(ethylamino)ethyl]amino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]ethyl]ethane-1,2-diamine
CID 145374595
N'-[2-(dibutylamino)ethyl]ethane-1,2-diamine
CID 54322779
N'-butyl-N-methyl-N'-[2-(propylamino)ethyl]ethane-1,2-diamine
CID 58312291
N'-[2-(dioctadecylamino)ethyl]ethane-1,2-diamine
CID 19593405
N'-[2-[2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]ethylamino]ethyl]amino]ethyl]ethane-1,2-diamine
CID 171053693
N'-ethyl-N-methyl-N'-propylethane-1,2-diamine
CID 21015837
N-(2-aminoethyl)-N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethyl-methylamino]ethyl]-N-[2-[2-aminoethyl-[2-[2-aminoethyl(butyl)amino]ethyl]amino]ethyl]-N'-[2-[2-[2-(ethylamino)ethylamino]ethylamino]ethyl]pentane-1,5-diamine
CID 159450647
N'-butyl-N'-ethyl-N-propylethane-1,2-diamine
CID 61386883
N'-(2-aminoethyl)ethane-1,2-diamine;N,N-dioctyloctan-1-amine
CID 19864694

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N'-[2-(2-aminoethylamino)ethyl]-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-N-ethylbutane-1,4-diamine;N'-[2-[2-[2-aminoethyl(butyl)amino]ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]ethyl]ethane-1,2-diamine?
The IUPAC name of N-(2-aminoethyl)-N'-[2-(2-aminoethylamino)ethyl]-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-N-ethylbutane-1,4-diamine;N'-[2-[2-[2-aminoethyl(butyl)amino]ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]ethyl]ethane-1,2-diamine (CID 159625881) is N-(2-aminoethyl)-N'-[2-(2-aminoethylamino)ethyl]-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-N-ethylbutane-1,4-diamine;N'-[2-[2-[2-aminoethyl(butyl)amino]ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N-(2-aminoethyl)-N'-[2-(2-aminoethylamino)ethyl]-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-N-ethylbutane-1,4-diamine;N'-[2-[2-[2-aminoethyl(butyl)amino]ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]ethyl]ethane-1,2-diamine?
The canonical SMILES for N-(2-aminoethyl)-N'-[2-(2-aminoethylamino)ethyl]-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-N-ethylbutane-1,4-diamine;N'-[2-[2-[2-aminoethyl(butyl)amino]ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]ethyl]ethane-1,2-diamine is CCCCN(CCN)CCN(CCNCCN)CCN(CCNC)CCN(CCC)CCN.CCN(CCN)CCCCN(CCNCCN)CCN(CCNC)CCN(CCN)CCN.
What is the InChIKey of N-(2-aminoethyl)-N'-[2-(2-aminoethylamino)ethyl]-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-N-ethylbutane-1,4-diamine;N'-[2-[2-[2-aminoethyl(butyl)amino]ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]ethyl]ethane-1,2-diamine?
The InChIKey is MOMFBVKHBLWREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H59N9.C23H58N10/c1-4-6-14-31(16-9-27)20-22-33(18-12-29-10-7-25)24-23-32(17-11-28-3)21-19-30(13-5-2)15-8-26;1-3-30(15-7-25)13-4-5-14-31(19-12-29-10-6-24)20-22-33(18-11-28-2)23-21-32(16-8-26)17-9-27/h28-29H,4-27H2,1-3H3;28-29H,3-27H2,1-2H3.
What are the key properties of N-(2-aminoethyl)-N'-[2-(2-aminoethylamino)ethyl]-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-N-ethylbutane-1,4-diamine;N'-[2-[2-[2-aminoethyl(butyl)amino]ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]ethyl]ethane-1,2-diamine?
N-(2-aminoethyl)-N'-[2-(2-aminoethylamino)ethyl]-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-N-ethylbutane-1,4-diamine;N'-[2-[2-[2-aminoethyl(butyl)amino]ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]ethyl]ethane-1,2-diamine has a molecular weight of 948.59 g/mol, XLogP of -3.27, 52 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N'-[2-(2-aminoethylamino)ethyl]-N'-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]-N-ethylbutane-1,4-diamine;N'-[2-[2-[2-aminoethyl(butyl)amino]ethyl-[2-[2-[2-aminoethyl(propyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 159625881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).