1-[2-(dimethylamino)ethyl]-4-[2-[[7-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-trideca-4,7-dienylpentacosa-16,19-dienyl]-methylamino]ethyl]-N-heptatriaconta-6,9,28,31-tetraen-19-ylpiperazine-2-carboxamide

C94H176N8O — CID 123613780

IUPAC1-[2-(dimethylamino)ethyl]-4-[2-[[7-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-trideca-4,7-dienylpentacosa-16,19-dienyl]-methylamino]ethyl]-N-heptatriaconta-6,9,28,31-tetraen-19-ylpiperazine-2-carboxamide
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCC(CCCC=CCC=CCCCCC)CN(C)CCN1CCN(CCN(C)C)C(C(=O)NC(CCCCCCCCC=CCC=CCCCCC)CCCCCCCCC=CCC=CCCCCC)C1)NCC1CN(C)CCN1C
InChIInChI=1S/C94H176N8O/c1-10-14-18-22-26-30-34-37-40-43-46-50-54-58-62-66-73-90(95-85-92-87-99(8)78-80-100(92)9)74-70-69-72-89(71-65-61-57-53-49-33-29-25-21-17-13-4)86-98(7)79-81-101-82-84-102(83-77-97(5)6)93(88-101)94(103)96-91(75-67-63-59-55-51-47-44-41-38-35-31-27-23-19-15-11-2)76-68-64-60-56-52-48-45-42-39-36-32-28-24-20-16-12-3/h26-33,37-42,53,57,89-93,95H,10-25,34-36,43-52,54-56,58-88H2,1-9H3,(H,96,103)
InChIKeyJVJFOZLAEMFSCL-UHFFFAOYSA-N
MW1434.50 g/mol
LogP24.20
Rot. Bonds73

About 1-[2-(dimethylamino)ethyl]-4-[2-[[7-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-trideca-4,7-dienylpentacosa-16,19-dienyl]-methylamino]ethyl]-N-heptatriaconta-6,9,28,31-tetraen-19-ylpiperazine-2-carboxamide

1-[2-(dimethylamino)ethyl]-4-[2-[[7-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-trideca-4,7-dienylpentacosa-16,19-dienyl]-methylamino]ethyl]-N-heptatriaconta-6,9,28,31-tetraen-19-ylpiperazine-2-carboxamide (PubChem CID 123613780) has the molecular formula C94H176N8O and a molecular weight of 1434.50 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-4-[2-[[7-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-trideca-4,7-dienylpentacosa-16,19-dienyl]-methylamino]ethyl]-N-heptatriaconta-6,9,28,31-tetraen-19-ylpiperazine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-4-[2-[[7-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-trideca-4,7-dienylpentacosa-16,19-dienyl]-methylamino]ethyl]-N-heptatriaconta-6,9,28,31-tetraen-19-ylpiperazine-2-carboxamide
PubChem CID123613780
Molecular FormulaC94H176N8O
Molecular Weight1434.50 g/mol
Exact Mass1433.40
IUPAC Name1-[2-(dimethylamino)ethyl]-4-[2-[[7-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-trideca-4,7-dienylpentacosa-16,19-dienyl]-methylamino]ethyl]-N-heptatriaconta-6,9,28,31-tetraen-19-ylpiperazine-2-carboxamide
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCC(CCCC=CCC=CCCCCC)CN(C)CCN1CCN(CCN(C)C)C(C(=O)NC(CCCCCCCCC=CCC=CCCCCC)CCCCCCCCC=CCC=CCCCCC)C1)NCC1CN(C)CCN1C
InChIInChI=1S/C94H176N8O/c1-10-14-18-22-26-30-34-37-40-43-46-50-54-58-62-66-73-90(95-85-92-87-99(8)78-80-100(92)9)74-70-69-72-89(71-65-61-57-53-49-33-29-25-21-17-13-4)86-98(7)79-81-101-82-84-102(83-77-97(5)6)93(88-101)94(103)96-91(75-67-63-59-55-51-47-44-41-38-35-31-27-23-19-15-11-2)76-68-64-60-56-52-48-45-42-39-36-32-28-24-20-16-12-3/h26-33,37-42,53,57,89-93,95H,10-25,34-36,43-52,54-56,58-88H2,1-9H3,(H,96,103)
InChIKeyJVJFOZLAEMFSCL-UHFFFAOYSA-N
XLogP24.20
TPSA60.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds73
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001434.50
LogP ≤ 524.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[2-(dimethylamino)ethyl]-4-[2-[[7-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-trideca-4,7-dienylpentacosa-16,19-dienyl]-methylamino]ethyl]-N-heptatriaconta-6,9,28,31-tetraen-19-ylpiperazine-2-carboxamide?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-4-[2-[[7-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-trideca-4,7-dienylpentacosa-16,19-dienyl]-methylamino]ethyl]-N-heptatriaconta-6,9,28,31-tetraen-19-ylpiperazine-2-carboxamide (CID 123613780) is 1-[2-(dimethylamino)ethyl]-4-[2-[[7-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-trideca-4,7-dienylpentacosa-16,19-dienyl]-methylamino]ethyl]-N-heptatriaconta-6,9,28,31-tetraen-19-ylpiperazine-2-carboxamide.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-4-[2-[[7-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-trideca-4,7-dienylpentacosa-16,19-dienyl]-methylamino]ethyl]-N-heptatriaconta-6,9,28,31-tetraen-19-ylpiperazine-2-carboxamide?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-4-[2-[[7-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-trideca-4,7-dienylpentacosa-16,19-dienyl]-methylamino]ethyl]-N-heptatriaconta-6,9,28,31-tetraen-19-ylpiperazine-2-carboxamide is CCCCCC=CCC=CCCCCCCCCC(CCCCC(CCCC=CCC=CCCCCC)CN(C)CCN1CCN(CCN(C)C)C(C(=O)NC(CCCCCCCCC=CCC=CCCCCC)CCCCCCCCC=CCC=CCCCCC)C1)NCC1CN(C)CCN1C.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-4-[2-[[7-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-trideca-4,7-dienylpentacosa-16,19-dienyl]-methylamino]ethyl]-N-heptatriaconta-6,9,28,31-tetraen-19-ylpiperazine-2-carboxamide?
The InChIKey is JVJFOZLAEMFSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H176N8O/c1-10-14-18-22-26-30-34-37-40-43-46-50-54-58-62-66-73-90(95-85-92-87-99(8)78-80-100(92)9)74-70-69-72-89(71-65-61-57-53-49-33-29-25-21-17-13-4)86-98(7)79-81-101-82-84-102(83-77-97(5)6)93(88-101)94(103)96-91(75-67-63-59-55-51-47-44-41-38-35-31-27-23-19-15-11-2)76-68-64-60-56-52-48-45-42-39-36-32-28-24-20-16-12-3/h26-33,37-42,53,57,89-93,95H,10-25,34-36,43-52,54-56,58-88H2,1-9H3,(H,96,103).
What are the key properties of 1-[2-(dimethylamino)ethyl]-4-[2-[[7-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-trideca-4,7-dienylpentacosa-16,19-dienyl]-methylamino]ethyl]-N-heptatriaconta-6,9,28,31-tetraen-19-ylpiperazine-2-carboxamide?
1-[2-(dimethylamino)ethyl]-4-[2-[[7-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-trideca-4,7-dienylpentacosa-16,19-dienyl]-methylamino]ethyl]-N-heptatriaconta-6,9,28,31-tetraen-19-ylpiperazine-2-carboxamide has a molecular weight of 1434.50 g/mol, XLogP of 24.20, 73 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-4-[2-[[7-[(1,4-dimethylpiperazin-2-yl)methylamino]-2-trideca-4,7-dienylpentacosa-16,19-dienyl]-methylamino]ethyl]-N-heptatriaconta-6,9,28,31-tetraen-19-ylpiperazine-2-carboxamide is sourced from PubChem (CID 123613780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).