1,4-bis[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperazine-2-carboxamide

C50H95N5O — CID 86302774

IUPAC1,4-bis[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperazine-2-carboxamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)C1CN(CCN(C)C)CCN1CCN(C)C
InChIInChI=1S/C50H95N5O/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-48(40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)51-50(56)49-47-54(43-41-52(3)4)44-46-55(49)45-42-53(5)6/h15-18,21-24,48-49H,7-14,19-20,25-47H2,1-6H3,(H,51,56)/b17-15-,18-16-,23-21-,24-22-
InChIKeyOMZQNANFMRUDFE-MLLZQYMOSA-N
MW782.34 g/mol
LogP11.99
Rot. Bonds38

About 1,4-bis[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperazine-2-carboxamide

1,4-bis[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperazine-2-carboxamide (PubChem CID 86302774) has the molecular formula C50H95N5O and a molecular weight of 782.34 g/mol. Its IUPAC name is 1,4-bis[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperazine-2-carboxamide.

Molecular Properties

Compound Name1,4-bis[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperazine-2-carboxamide
PubChem CID86302774
Molecular FormulaC50H95N5O
Molecular Weight782.34 g/mol
Exact Mass781.75
IUPAC Name1,4-bis[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperazine-2-carboxamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)C1CN(CCN(C)C)CCN1CCN(C)C
InChIInChI=1S/C50H95N5O/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-48(40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)51-50(56)49-47-54(43-41-52(3)4)44-46-55(49)45-42-53(5)6/h15-18,21-24,48-49H,7-14,19-20,25-47H2,1-6H3,(H,51,56)/b17-15-,18-16-,23-21-,24-22-
InChIKeyOMZQNANFMRUDFE-MLLZQYMOSA-N
XLogP11.99
TPSA42.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.34
LogP ≤ 511.99
H-Bond Donors ≤ 51
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 1,4-bis[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperazine-2-carboxamide?
The IUPAC name of 1,4-bis[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperazine-2-carboxamide (CID 86302774) is 1,4-bis[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperazine-2-carboxamide.
What is the SMILES notation for 1,4-bis[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperazine-2-carboxamide?
The canonical SMILES for 1,4-bis[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperazine-2-carboxamide is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NC(=O)C1CN(CCN(C)C)CCN1CCN(C)C.
What is the InChIKey of 1,4-bis[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperazine-2-carboxamide?
The InChIKey is OMZQNANFMRUDFE-MLLZQYMOSA-N. The full InChI is InChI=1S/C50H95N5O/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-48(40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)51-50(56)49-47-54(43-41-52(3)4)44-46-55(49)45-42-53(5)6/h15-18,21-24,48-49H,7-14,19-20,25-47H2,1-6H3,(H,51,56)/b17-15-,18-16-,23-21-,24-22-.
What are the key properties of 1,4-bis[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperazine-2-carboxamide?
1,4-bis[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperazine-2-carboxamide has a molecular weight of 782.34 g/mol, XLogP of 11.99, 38 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-(dimethylamino)ethyl]-N-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]piperazine-2-carboxamide is sourced from PubChem (CID 86302774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).