N-dodecyl-4-[2-(dodecylamino)ethyl]-N-[(Z)-9-methylheptadec-11-enyl]piperazin-1-amine

C48H98N4 — CID 129293491

IUPACN-dodecyl-4-[2-(dodecylamino)ethyl]-N-[(Z)-9-methylheptadec-11-enyl]piperazin-1-amine
SMILESCCCCC/C=C\CC(C)CCCCCCCCN(CCCCCCCCCCCC)N1CCN(CCNCCCCCCCCCCCC)CC1
InChIInChI=1S/C48H98N4/c1-5-8-11-14-17-19-21-24-29-34-39-49-40-43-50-44-46-52(47-45-50)51(41-35-30-25-22-20-18-15-12-9-6-2)42-36-31-26-23-28-33-38-48(4)37-32-27-16-13-10-7-3/h27,32,48-49H,5-26,28-31,33-47H2,1-4H3/b32-27-
InChIKeyJCCREQUFWZSBOZ-MXNGAVTRSA-N
MW731.34 g/mol
LogP14.15
Rot. Bonds41

About N-dodecyl-4-[2-(dodecylamino)ethyl]-N-[(Z)-9-methylheptadec-11-enyl]piperazin-1-amine

N-dodecyl-4-[2-(dodecylamino)ethyl]-N-[(Z)-9-methylheptadec-11-enyl]piperazin-1-amine (PubChem CID 129293491) has the molecular formula C48H98N4 and a molecular weight of 731.34 g/mol. Its IUPAC name is N-dodecyl-4-[2-(dodecylamino)ethyl]-N-[(Z)-9-methylheptadec-11-enyl]piperazin-1-amine.

Molecular Properties

Compound NameN-dodecyl-4-[2-(dodecylamino)ethyl]-N-[(Z)-9-methylheptadec-11-enyl]piperazin-1-amine
PubChem CID129293491
Molecular FormulaC48H98N4
Molecular Weight731.34 g/mol
Exact Mass730.78
IUPAC NameN-dodecyl-4-[2-(dodecylamino)ethyl]-N-[(Z)-9-methylheptadec-11-enyl]piperazin-1-amine
SMILESCCCCC/C=C\CC(C)CCCCCCCCN(CCCCCCCCCCCC)N1CCN(CCNCCCCCCCCCCCC)CC1
InChIInChI=1S/C48H98N4/c1-5-8-11-14-17-19-21-24-29-34-39-49-40-43-50-44-46-52(47-45-50)51(41-35-30-25-22-20-18-15-12-9-6-2)42-36-31-26-23-28-33-38-48(4)37-32-27-16-13-10-7-3/h27,32,48-49H,5-26,28-31,33-47H2,1-4H3/b32-27-
InChIKeyJCCREQUFWZSBOZ-MXNGAVTRSA-N
XLogP14.15
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.34
LogP ≤ 514.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-dodecyl-4-[2-(dodecylamino)ethyl]-N-[(Z)-9-methylheptadec-11-enyl]piperazin-1-amine?
The IUPAC name of N-dodecyl-4-[2-(dodecylamino)ethyl]-N-[(Z)-9-methylheptadec-11-enyl]piperazin-1-amine (CID 129293491) is N-dodecyl-4-[2-(dodecylamino)ethyl]-N-[(Z)-9-methylheptadec-11-enyl]piperazin-1-amine.
What is the SMILES notation for N-dodecyl-4-[2-(dodecylamino)ethyl]-N-[(Z)-9-methylheptadec-11-enyl]piperazin-1-amine?
The canonical SMILES for N-dodecyl-4-[2-(dodecylamino)ethyl]-N-[(Z)-9-methylheptadec-11-enyl]piperazin-1-amine is CCCCC/C=C\CC(C)CCCCCCCCN(CCCCCCCCCCCC)N1CCN(CCNCCCCCCCCCCCC)CC1.
What is the InChIKey of N-dodecyl-4-[2-(dodecylamino)ethyl]-N-[(Z)-9-methylheptadec-11-enyl]piperazin-1-amine?
The InChIKey is JCCREQUFWZSBOZ-MXNGAVTRSA-N. The full InChI is InChI=1S/C48H98N4/c1-5-8-11-14-17-19-21-24-29-34-39-49-40-43-50-44-46-52(47-45-50)51(41-35-30-25-22-20-18-15-12-9-6-2)42-36-31-26-23-28-33-38-48(4)37-32-27-16-13-10-7-3/h27,32,48-49H,5-26,28-31,33-47H2,1-4H3/b32-27-.
What are the key properties of N-dodecyl-4-[2-(dodecylamino)ethyl]-N-[(Z)-9-methylheptadec-11-enyl]piperazin-1-amine?
N-dodecyl-4-[2-(dodecylamino)ethyl]-N-[(Z)-9-methylheptadec-11-enyl]piperazin-1-amine has a molecular weight of 731.34 g/mol, XLogP of 14.15, 41 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-4-[2-(dodecylamino)ethyl]-N-[(Z)-9-methylheptadec-11-enyl]piperazin-1-amine is sourced from PubChem (CID 129293491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).