N'-[2-[2-[2-aminoethyl-[2-[1,4-bis(2-aminoethyl)-5-[[(5R)-1,4-bis(2-aminoethyl)-5-methylpiperazin-2-yl]methyl]piperazin-2-yl]ethyl]amino]ethyl-[2-[2-aminoethyl(methyl)amino]ethyl]amino]ethyl]-N'-methylethane-1,2-diamine

C34H81N15 — CID 129181315

IUPACN'-[2-[2-[2-aminoethyl-[2-[1,4-bis(2-aminoethyl)-5-[[(5R)-1,4-bis(2-aminoethyl)-5-methylpiperazin-2-yl]methyl]piperazin-2-yl]ethyl]amino]ethyl-[2-[2-aminoethyl(methyl)amino]ethyl]amino]ethyl]-N'-methylethane-1,2-diamine
SMILESC[C@@H]1CN(CCN)C(CC2CN(CCN)C(CCN(CCN)CCN(CCN(C)CCN)CCN(C)CCN)CN2CCN)CN1CCN
InChIInChI=1S/C34H81N15/c1-31-27-47(17-9-39)33(29-46(31)16-8-38)26-34-30-48(18-10-40)32(28-49(34)19-11-41)4-12-44(15-7-37)24-25-45(22-20-42(2)13-5-35)23-21-43(3)14-6-36/h31-34H,4-30,35-41H2,1-3H3/t31-,32?,33?,34?/m1/s1
InChIKeyKDTPALGGAXNBMC-PFNBZXQISA-N
MW700.13 g/mol
LogP-4.33
Rot. Bonds28

About N'-[2-[2-[2-aminoethyl-[2-[1,4-bis(2-aminoethyl)-5-[[(5R)-1,4-bis(2-aminoethyl)-5-methylpiperazin-2-yl]methyl]piperazin-2-yl]ethyl]amino]ethyl-[2-[2-aminoethyl(methyl)amino]ethyl]amino]ethyl]-N'-methylethane-1,2-diamine

N'-[2-[2-[2-aminoethyl-[2-[1,4-bis(2-aminoethyl)-5-[[(5R)-1,4-bis(2-aminoethyl)-5-methylpiperazin-2-yl]methyl]piperazin-2-yl]ethyl]amino]ethyl-[2-[2-aminoethyl(methyl)amino]ethyl]amino]ethyl]-N'-methylethane-1,2-diamine (PubChem CID 129181315) has the molecular formula C34H81N15 and a molecular weight of 700.13 g/mol. Its IUPAC name is N'-[2-[2-[2-aminoethyl-[2-[1,4-bis(2-aminoethyl)-5-[[(5R)-1,4-bis(2-aminoethyl)-5-methylpiperazin-2-yl]methyl]piperazin-2-yl]ethyl]amino]ethyl-[2-[2-aminoethyl(methyl)amino]ethyl]amino]ethyl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-[2-[2-aminoethyl-[2-[1,4-bis(2-aminoethyl)-5-[[(5R)-1,4-bis(2-aminoethyl)-5-methylpiperazin-2-yl]methyl]piperazin-2-yl]ethyl]amino]ethyl-[2-[2-aminoethyl(methyl)amino]ethyl]amino]ethyl]-N'-methylethane-1,2-diamine
PubChem CID129181315
Molecular FormulaC34H81N15
Molecular Weight700.13 g/mol
Exact Mass699.68
IUPAC NameN'-[2-[2-[2-aminoethyl-[2-[1,4-bis(2-aminoethyl)-5-[[(5R)-1,4-bis(2-aminoethyl)-5-methylpiperazin-2-yl]methyl]piperazin-2-yl]ethyl]amino]ethyl-[2-[2-aminoethyl(methyl)amino]ethyl]amino]ethyl]-N'-methylethane-1,2-diamine
SMILESC[C@@H]1CN(CCN)C(CC2CN(CCN)C(CCN(CCN)CCN(CCN(C)CCN)CCN(C)CCN)CN2CCN)CN1CCN
InChIInChI=1S/C34H81N15/c1-31-27-47(17-9-39)33(29-46(31)16-8-38)26-34-30-48(18-10-40)32(28-49(34)19-11-41)4-12-44(15-7-37)24-25-45(22-20-42(2)13-5-35)23-21-43(3)14-6-36/h31-34H,4-30,35-41H2,1-3H3/t31-,32?,33?,34?/m1/s1
InChIKeyKDTPALGGAXNBMC-PFNBZXQISA-N
XLogP-4.33
TPSA208.06 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.13
LogP ≤ 5-4.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze N'-[2-[2-[2-aminoethyl-[2-[1,4-bis(2-aminoethyl)-5-[[(5R)-1,4-bis(2-aminoethyl)-5-methylpiperazin-2-yl]methyl]piperazin-2-yl]ethyl]amino]ethyl-[2-[2-aminoethyl(methyl)amino]ethyl]amino]ethyl]-N'-methylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-[2-aminoethyl-[2-[1,4-bis(2-aminoethyl)-5-[[(5R)-1,4-bis(2-aminoethyl)-5-methylpiperazin-2-yl]methyl]piperazin-2-yl]ethyl]amino]ethyl-[2-[2-aminoethyl(methyl)amino]ethyl]amino]ethyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[2-[2-[2-aminoethyl-[2-[1,4-bis(2-aminoethyl)-5-[[(5R)-1,4-bis(2-aminoethyl)-5-methylpiperazin-2-yl]methyl]piperazin-2-yl]ethyl]amino]ethyl-[2-[2-aminoethyl(methyl)amino]ethyl]amino]ethyl]-N'-methylethane-1,2-diamine (CID 129181315) is N'-[2-[2-[2-aminoethyl-[2-[1,4-bis(2-aminoethyl)-5-[[(5R)-1,4-bis(2-aminoethyl)-5-methylpiperazin-2-yl]methyl]piperazin-2-yl]ethyl]amino]ethyl-[2-[2-aminoethyl(methyl)amino]ethyl]amino]ethyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[2-[2-[2-aminoethyl-[2-[1,4-bis(2-aminoethyl)-5-[[(5R)-1,4-bis(2-aminoethyl)-5-methylpiperazin-2-yl]methyl]piperazin-2-yl]ethyl]amino]ethyl-[2-[2-aminoethyl(methyl)amino]ethyl]amino]ethyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[2-[2-[2-aminoethyl-[2-[1,4-bis(2-aminoethyl)-5-[[(5R)-1,4-bis(2-aminoethyl)-5-methylpiperazin-2-yl]methyl]piperazin-2-yl]ethyl]amino]ethyl-[2-[2-aminoethyl(methyl)amino]ethyl]amino]ethyl]-N'-methylethane-1,2-diamine is C[C@@H]1CN(CCN)C(CC2CN(CCN)C(CCN(CCN)CCN(CCN(C)CCN)CCN(C)CCN)CN2CCN)CN1CCN.
What is the InChIKey of N'-[2-[2-[2-aminoethyl-[2-[1,4-bis(2-aminoethyl)-5-[[(5R)-1,4-bis(2-aminoethyl)-5-methylpiperazin-2-yl]methyl]piperazin-2-yl]ethyl]amino]ethyl-[2-[2-aminoethyl(methyl)amino]ethyl]amino]ethyl]-N'-methylethane-1,2-diamine?
The InChIKey is KDTPALGGAXNBMC-PFNBZXQISA-N. The full InChI is InChI=1S/C34H81N15/c1-31-27-47(17-9-39)33(29-46(31)16-8-38)26-34-30-48(18-10-40)32(28-49(34)19-11-41)4-12-44(15-7-37)24-25-45(22-20-42(2)13-5-35)23-21-43(3)14-6-36/h31-34H,4-30,35-41H2,1-3H3/t31-,32?,33?,34?/m1/s1.
What are the key properties of N'-[2-[2-[2-aminoethyl-[2-[1,4-bis(2-aminoethyl)-5-[[(5R)-1,4-bis(2-aminoethyl)-5-methylpiperazin-2-yl]methyl]piperazin-2-yl]ethyl]amino]ethyl-[2-[2-aminoethyl(methyl)amino]ethyl]amino]ethyl]-N'-methylethane-1,2-diamine?
N'-[2-[2-[2-aminoethyl-[2-[1,4-bis(2-aminoethyl)-5-[[(5R)-1,4-bis(2-aminoethyl)-5-methylpiperazin-2-yl]methyl]piperazin-2-yl]ethyl]amino]ethyl-[2-[2-aminoethyl(methyl)amino]ethyl]amino]ethyl]-N'-methylethane-1,2-diamine has a molecular weight of 700.13 g/mol, XLogP of -4.33, 28 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-[2-aminoethyl-[2-[1,4-bis(2-aminoethyl)-5-[[(5R)-1,4-bis(2-aminoethyl)-5-methylpiperazin-2-yl]methyl]piperazin-2-yl]ethyl]amino]ethyl-[2-[2-aminoethyl(methyl)amino]ethyl]amino]ethyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 129181315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).