13-dodecyl-14-N-[2-[4-[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]hexacosane-13,14-diamine

C76H153N5 — CID 129286346

IUPAC13-dodecyl-14-N-[2-[4-[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]hexacosane-13,14-diamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCCCCCC)CCN1CCN(CCNC(CCCCCCCCCCCC)C(N)(CCCCCCCCCCCC)CCCCCCCCCCCC)CC1
InChIInChI=1S/C76H153N5/c1-6-11-16-21-26-31-36-37-38-39-40-41-46-51-56-61-67-79(66-60-55-50-45-35-30-25-20-15-10-5)69-72-81-73-70-80(71-74-81)68-65-78-75(62-57-52-47-42-32-27-22-17-12-7-2)76(77,63-58-53-48-43-33-28-23-18-13-8-3)64-59-54-49-44-34-29-24-19-14-9-4/h26,31,37-38,75,78H,6-25,27-30,32-36,39-74,77H2,1-5H3/b31-26-,38-37-
InChIKeyHDCUECUHWFWYKK-OZAJVRLKSA-N
MW1137.09 g/mol
LogP23.23
Rot. Bonds67

About 13-dodecyl-14-N-[2-[4-[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]hexacosane-13,14-diamine

13-dodecyl-14-N-[2-[4-[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]hexacosane-13,14-diamine (PubChem CID 129286346) has the molecular formula C76H153N5 and a molecular weight of 1137.09 g/mol. Its IUPAC name is 13-dodecyl-14-N-[2-[4-[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]hexacosane-13,14-diamine.

Molecular Properties

Compound Name13-dodecyl-14-N-[2-[4-[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]hexacosane-13,14-diamine
PubChem CID129286346
Molecular FormulaC76H153N5
Molecular Weight1137.09 g/mol
Exact Mass1136.21
IUPAC Name13-dodecyl-14-N-[2-[4-[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]hexacosane-13,14-diamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCCCCCC)CCN1CCN(CCNC(CCCCCCCCCCCC)C(N)(CCCCCCCCCCCC)CCCCCCCCCCCC)CC1
InChIInChI=1S/C76H153N5/c1-6-11-16-21-26-31-36-37-38-39-40-41-46-51-56-61-67-79(66-60-55-50-45-35-30-25-20-15-10-5)69-72-81-73-70-80(71-74-81)68-65-78-75(62-57-52-47-42-32-27-22-17-12-7-2)76(77,63-58-53-48-43-33-28-23-18-13-8-3)64-59-54-49-44-34-29-24-19-14-9-4/h26,31,37-38,75,78H,6-25,27-30,32-36,39-74,77H2,1-5H3/b31-26-,38-37-
InChIKeyHDCUECUHWFWYKK-OZAJVRLKSA-N
XLogP23.23
TPSA47.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds67
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001137.09
LogP ≤ 523.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 13-dodecyl-14-N-[2-[4-[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]hexacosane-13,14-diamine?
The IUPAC name of 13-dodecyl-14-N-[2-[4-[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]hexacosane-13,14-diamine (CID 129286346) is 13-dodecyl-14-N-[2-[4-[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]hexacosane-13,14-diamine.
What is the SMILES notation for 13-dodecyl-14-N-[2-[4-[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]hexacosane-13,14-diamine?
The canonical SMILES for 13-dodecyl-14-N-[2-[4-[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]hexacosane-13,14-diamine is CCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCCCCCC)CCN1CCN(CCNC(CCCCCCCCCCCC)C(N)(CCCCCCCCCCCC)CCCCCCCCCCCC)CC1.
What is the InChIKey of 13-dodecyl-14-N-[2-[4-[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]hexacosane-13,14-diamine?
The InChIKey is HDCUECUHWFWYKK-OZAJVRLKSA-N. The full InChI is InChI=1S/C76H153N5/c1-6-11-16-21-26-31-36-37-38-39-40-41-46-51-56-61-67-79(66-60-55-50-45-35-30-25-20-15-10-5)69-72-81-73-70-80(71-74-81)68-65-78-75(62-57-52-47-42-32-27-22-17-12-7-2)76(77,63-58-53-48-43-33-28-23-18-13-8-3)64-59-54-49-44-34-29-24-19-14-9-4/h26,31,37-38,75,78H,6-25,27-30,32-36,39-74,77H2,1-5H3/b31-26-,38-37-.
What are the key properties of 13-dodecyl-14-N-[2-[4-[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]hexacosane-13,14-diamine?
13-dodecyl-14-N-[2-[4-[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]hexacosane-13,14-diamine has a molecular weight of 1137.09 g/mol, XLogP of 23.23, 67 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-dodecyl-14-N-[2-[4-[2-[dodecyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl]piperazin-1-yl]ethyl]hexacosane-13,14-diamine is sourced from PubChem (CID 129286346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).