N'-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine

C100H185N5 — CID 90208901

IUPACN'-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCN1CCN(CCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC)CC1
InChIInChI=1S/C100H185N5/c1-6-11-16-21-26-31-36-41-46-51-56-61-66-71-76-81-86-101(87-82-77-72-67-62-57-52-47-42-37-32-27-22-17-12-7-2)91-93-103(90-85-80-75-70-65-60-55-50-45-40-35-30-25-20-15-10-5)94-96-105-99-97-104(98-100-105)95-92-102(88-83-78-73-68-63-58-53-48-43-38-33-28-23-18-13-8-3)89-84-79-74-69-64-59-54-49-44-39-34-29-24-19-14-9-4/h26-35,41-50H,6-25,36-40,51-100H2,1-5H3/b31-26-,32-27-,33-28-,34-29-,35-30-,46-41-,47-42-,48-43-,49-44-,50-45-
InChIKeyQHSDVMMIWLPILS-XJIPYSQISA-N
MW1457.61 g/mol
LogP30.58
Rot. Bonds84

About N'-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine

N'-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine (PubChem CID 90208901) has the molecular formula C100H185N5 and a molecular weight of 1457.61 g/mol. Its IUPAC name is N'-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine
PubChem CID90208901
Molecular FormulaC100H185N5
Molecular Weight1457.61 g/mol
Exact Mass1456.46
IUPAC NameN'-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCN1CCN(CCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC)CC1
InChIInChI=1S/C100H185N5/c1-6-11-16-21-26-31-36-41-46-51-56-61-66-71-76-81-86-101(87-82-77-72-67-62-57-52-47-42-37-32-27-22-17-12-7-2)91-93-103(90-85-80-75-70-65-60-55-50-45-40-35-30-25-20-15-10-5)94-96-105-99-97-104(98-100-105)95-92-102(88-83-78-73-68-63-58-53-48-43-38-33-28-23-18-13-8-3)89-84-79-74-69-64-59-54-49-44-39-34-29-24-19-14-9-4/h26-35,41-50H,6-25,36-40,51-100H2,1-5H3/b31-26-,32-27-,33-28-,34-29-,35-30-,46-41-,47-42-,48-43-,49-44-,50-45-
InChIKeyQHSDVMMIWLPILS-XJIPYSQISA-N
XLogP30.58
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds84
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001457.61
LogP ≤ 530.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine?
The IUPAC name of N'-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine (CID 90208901) is N'-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine is CCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCN1CCN(CCN(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC)CC1.
What is the InChIKey of N'-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine?
The InChIKey is QHSDVMMIWLPILS-XJIPYSQISA-N. The full InChI is InChI=1S/C100H185N5/c1-6-11-16-21-26-31-36-41-46-51-56-61-66-71-76-81-86-101(87-82-77-72-67-62-57-52-47-42-37-32-27-22-17-12-7-2)91-93-103(90-85-80-75-70-65-60-55-50-45-40-35-30-25-20-15-10-5)94-96-105-99-97-104(98-100-105)95-92-102(88-83-78-73-68-63-58-53-48-43-38-33-28-23-18-13-8-3)89-84-79-74-69-64-59-54-49-44-39-34-29-24-19-14-9-4/h26-35,41-50H,6-25,36-40,51-100H2,1-5H3/b31-26-,32-27-,33-28-,34-29-,35-30-,46-41-,47-42-,48-43-,49-44-,50-45-.
What are the key properties of N'-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine?
N'-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine has a molecular weight of 1457.61 g/mol, XLogP of 30.58, 84 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[4-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]-N,N,N'-tris[(9Z,12Z)-octadeca-9,12-dienyl]ethane-1,2-diamine is sourced from PubChem (CID 90208901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).