N-ethyl-N'-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine

C43H92N10 — CID 11073198

IUPACN-ethyl-N'-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine
SMILESCCNCCCCNC[C@@H]1C[C@H]1CNCCCCNCCCCNC[C@@H]1C[C@H]1CNCCCCNCCCCNC[C@@H]1C[C@H]1CNCCCCNCC
InChIInChI=1S/C43H92N10/c1-3-44-17-5-11-23-48-32-38-29-40(38)34-50-25-13-7-19-46-21-9-15-27-52-36-42-31-43(42)37-53-28-16-10-22-47-20-8-14-26-51-35-41-30-39(41)33-49-24-12-6-18-45-4-2/h38-53H,3-37H2,1-2H3/t38-,39-,40-,41-,42-,43-/m0/s1
InChIKeyLECPOQITGXZOQM-KHVQSSSXSA-N
MW749.28 g/mol
LogP3.51
Rot. Bonds44

About N-ethyl-N'-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine

N-ethyl-N'-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine (PubChem CID 11073198) has the molecular formula C43H92N10 and a molecular weight of 749.28 g/mol. Its IUPAC name is N-ethyl-N'-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN-ethyl-N'-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine
PubChem CID11073198
Molecular FormulaC43H92N10
Molecular Weight749.28 g/mol
Exact Mass748.75
IUPAC NameN-ethyl-N'-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine
SMILESCCNCCCCNC[C@@H]1C[C@H]1CNCCCCNCCCCNC[C@@H]1C[C@H]1CNCCCCNCCCCNC[C@@H]1C[C@H]1CNCCCCNCC
InChIInChI=1S/C43H92N10/c1-3-44-17-5-11-23-48-32-38-29-40(38)34-50-25-13-7-19-46-21-9-15-27-52-36-42-31-43(42)37-53-28-16-10-22-47-20-8-14-26-51-35-41-30-39(41)33-49-24-12-6-18-45-4-2/h38-53H,3-37H2,1-2H3/t38-,39-,40-,41-,42-,43-/m0/s1
InChIKeyLECPOQITGXZOQM-KHVQSSSXSA-N
XLogP3.51
TPSA120.30 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds44
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.28
LogP ≤ 53.51
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-ethyl-N'-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine?
The IUPAC name of N-ethyl-N'-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine (CID 11073198) is N-ethyl-N'-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine.
What is the SMILES notation for N-ethyl-N'-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine?
The canonical SMILES for N-ethyl-N'-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine is CCNCCCCNC[C@@H]1C[C@H]1CNCCCCNCCCCNC[C@@H]1C[C@H]1CNCCCCNCCCCNC[C@@H]1C[C@H]1CNCCCCNCC.
What is the InChIKey of N-ethyl-N'-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine?
The InChIKey is LECPOQITGXZOQM-KHVQSSSXSA-N. The full InChI is InChI=1S/C43H92N10/c1-3-44-17-5-11-23-48-32-38-29-40(38)34-50-25-13-7-19-46-21-9-15-27-52-36-42-31-43(42)37-53-28-16-10-22-47-20-8-14-26-51-35-41-30-39(41)33-49-24-12-6-18-45-4-2/h38-53H,3-37H2,1-2H3/t38-,39-,40-,41-,42-,43-/m0/s1.
What are the key properties of N-ethyl-N'-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine?
N-ethyl-N'-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine has a molecular weight of 749.28 g/mol, XLogP of 3.51, 44 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-[4-[[(1R,2R)-2-[[4-(ethylamino)butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methylamino]butylamino]butylamino]methyl]cyclopropyl]methyl]butane-1,4-diamine is sourced from PubChem (CID 11073198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).