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

C50H97N5 — CID 71553581

IUPAC(6Z,9Z,28Z,31Z)-N-[[1,4-bis[2-(dimethylamino)ethyl]piperazin-2-yl]methyl]heptatriaconta-6,9,28,31-tetraen-19-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NCC1CN(CCN(C)C)CCN1CCN(C)C
InChIInChI=1S/C50H97N5/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-49(40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)51-47-50-48-54(43-41-52(3)4)44-46-55(50)45-42-53(5)6/h15-18,21-24,49-51H,7-14,19-20,25-48H2,1-6H3/b17-15-,18-16-,23-21-,24-22-
InChIKeyJNPUJUJKSXOAED-MLLZQYMOSA-N
MW768.36 g/mol
LogP12.46
Rot. Bonds39

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

(6Z,9Z,28Z,31Z)-N-[[1,4-bis[2-(dimethylamino)ethyl]piperazin-2-yl]methyl]heptatriaconta-6,9,28,31-tetraen-19-amine (PubChem CID 71553581) has the molecular formula C50H97N5 and a molecular weight of 768.36 g/mol. Its IUPAC name is (6Z,9Z,28Z,31Z)-N-[[1,4-bis[2-(dimethylamino)ethyl]piperazin-2-yl]methyl]heptatriaconta-6,9,28,31-tetraen-19-amine.

Molecular Properties

Compound Name(6Z,9Z,28Z,31Z)-N-[[1,4-bis[2-(dimethylamino)ethyl]piperazin-2-yl]methyl]heptatriaconta-6,9,28,31-tetraen-19-amine
PubChem CID71553581
Molecular FormulaC50H97N5
Molecular Weight768.36 g/mol
Exact Mass767.77
IUPAC Name(6Z,9Z,28Z,31Z)-N-[[1,4-bis[2-(dimethylamino)ethyl]piperazin-2-yl]methyl]heptatriaconta-6,9,28,31-tetraen-19-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NCC1CN(CCN(C)C)CCN1CCN(C)C
InChIInChI=1S/C50H97N5/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-49(40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)51-47-50-48-54(43-41-52(3)4)44-46-55(50)45-42-53(5)6/h15-18,21-24,49-51H,7-14,19-20,25-48H2,1-6H3/b17-15-,18-16-,23-21-,24-22-
InChIKeyJNPUJUJKSXOAED-MLLZQYMOSA-N
XLogP12.46
TPSA24.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.36
LogP ≤ 512.46
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'}

Analyze (6Z,9Z,28Z,31Z)-N-[[1,4-bis[2-(dimethylamino)ethyl]piperazin-2-yl]methyl]heptatriaconta-6,9,28,31-tetraen-19-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6Z,9Z,28Z,31Z)-N-[[1,4-bis[2-(dimethylamino)ethyl]piperazin-2-yl]methyl]heptatriaconta-6,9,28,31-tetraen-19-amine?
The IUPAC name of (6Z,9Z,28Z,31Z)-N-[[1,4-bis[2-(dimethylamino)ethyl]piperazin-2-yl]methyl]heptatriaconta-6,9,28,31-tetraen-19-amine (CID 71553581) is (6Z,9Z,28Z,31Z)-N-[[1,4-bis[2-(dimethylamino)ethyl]piperazin-2-yl]methyl]heptatriaconta-6,9,28,31-tetraen-19-amine.
What is the SMILES notation for (6Z,9Z,28Z,31Z)-N-[[1,4-bis[2-(dimethylamino)ethyl]piperazin-2-yl]methyl]heptatriaconta-6,9,28,31-tetraen-19-amine?
The canonical SMILES for (6Z,9Z,28Z,31Z)-N-[[1,4-bis[2-(dimethylamino)ethyl]piperazin-2-yl]methyl]heptatriaconta-6,9,28,31-tetraen-19-amine is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)NCC1CN(CCN(C)C)CCN1CCN(C)C.
What is the InChIKey of (6Z,9Z,28Z,31Z)-N-[[1,4-bis[2-(dimethylamino)ethyl]piperazin-2-yl]methyl]heptatriaconta-6,9,28,31-tetraen-19-amine?
The InChIKey is JNPUJUJKSXOAED-MLLZQYMOSA-N. The full InChI is InChI=1S/C50H97N5/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-49(40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)51-47-50-48-54(43-41-52(3)4)44-46-55(50)45-42-53(5)6/h15-18,21-24,49-51H,7-14,19-20,25-48H2,1-6H3/b17-15-,18-16-,23-21-,24-22-.
What are the key properties of (6Z,9Z,28Z,31Z)-N-[[1,4-bis[2-(dimethylamino)ethyl]piperazin-2-yl]methyl]heptatriaconta-6,9,28,31-tetraen-19-amine?
(6Z,9Z,28Z,31Z)-N-[[1,4-bis[2-(dimethylamino)ethyl]piperazin-2-yl]methyl]heptatriaconta-6,9,28,31-tetraen-19-amine has a molecular weight of 768.36 g/mol, XLogP of 12.46, 39 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,9Z,28Z,31Z)-N-[[1,4-bis[2-(dimethylamino)ethyl]piperazin-2-yl]methyl]heptatriaconta-6,9,28,31-tetraen-19-amine is sourced from PubChem (CID 71553581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).