N-[4-[2-[4-[3-[heptatriaconta-6,9,28,31-tetraen-19-yl(methyl)amino]propyl]imidazolidin-1-yl]piperidin-4-yl]butyl]-N-methylheptatriaconta-6,9,28,31-tetraen-19-amine

C91H169N5 — CID 123873821

IUPACN-[4-[2-[4-[3-[heptatriaconta-6,9,28,31-tetraen-19-yl(methyl)amino]propyl]imidazolidin-1-yl]piperidin-4-yl]butyl]-N-methylheptatriaconta-6,9,28,31-tetraen-19-amine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)N(C)CCCCC1CCNC(N2CNC(CCCN(C)C(CCCCCCCCC=CCC=CCCCCC)CCCCCCCCC=CCC=CCCCCC)C2)C1
InChIInChI=1S/C91H169N5/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-76-89(77-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-2)94(5)82-72-71-74-87-80-81-92-91(84-87)96-85-88(93-86-96)75-73-83-95(6)90(78-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-3)79-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-4/h23-30,35-42,87-93H,7-22,31-34,43-86H2,1-6H3
InChIKeyANUTUJZFJZQZSO-UHFFFAOYSA-N
MW1333.39 g/mol
LogP27.91
Rot. Bonds72

About N-[4-[2-[4-[3-[heptatriaconta-6,9,28,31-tetraen-19-yl(methyl)amino]propyl]imidazolidin-1-yl]piperidin-4-yl]butyl]-N-methylheptatriaconta-6,9,28,31-tetraen-19-amine

N-[4-[2-[4-[3-[heptatriaconta-6,9,28,31-tetraen-19-yl(methyl)amino]propyl]imidazolidin-1-yl]piperidin-4-yl]butyl]-N-methylheptatriaconta-6,9,28,31-tetraen-19-amine (PubChem CID 123873821) has the molecular formula C91H169N5 and a molecular weight of 1333.39 g/mol. Its IUPAC name is N-[4-[2-[4-[3-[heptatriaconta-6,9,28,31-tetraen-19-yl(methyl)amino]propyl]imidazolidin-1-yl]piperidin-4-yl]butyl]-N-methylheptatriaconta-6,9,28,31-tetraen-19-amine.

Molecular Properties

Compound NameN-[4-[2-[4-[3-[heptatriaconta-6,9,28,31-tetraen-19-yl(methyl)amino]propyl]imidazolidin-1-yl]piperidin-4-yl]butyl]-N-methylheptatriaconta-6,9,28,31-tetraen-19-amine
PubChem CID123873821
Molecular FormulaC91H169N5
Molecular Weight1333.39 g/mol
Exact Mass1332.34
IUPAC NameN-[4-[2-[4-[3-[heptatriaconta-6,9,28,31-tetraen-19-yl(methyl)amino]propyl]imidazolidin-1-yl]piperidin-4-yl]butyl]-N-methylheptatriaconta-6,9,28,31-tetraen-19-amine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)N(C)CCCCC1CCNC(N2CNC(CCCN(C)C(CCCCCCCCC=CCC=CCCCCC)CCCCCCCCC=CCC=CCCCCC)C2)C1
InChIInChI=1S/C91H169N5/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-76-89(77-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-2)94(5)82-72-71-74-87-80-81-92-91(84-87)96-85-88(93-86-96)75-73-83-95(6)90(78-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-3)79-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-4/h23-30,35-42,87-93H,7-22,31-34,43-86H2,1-6H3
InChIKeyANUTUJZFJZQZSO-UHFFFAOYSA-N
XLogP27.91
TPSA33.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds72
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001333.39
LogP ≤ 527.91
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'}

Analyze N-[4-[2-[4-[3-[heptatriaconta-6,9,28,31-tetraen-19-yl(methyl)amino]propyl]imidazolidin-1-yl]piperidin-4-yl]butyl]-N-methylheptatriaconta-6,9,28,31-tetraen-19-amine with MolForge

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Related Compounds

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CID 16076829
N-[1-[4-[1-[[(Z)-3-(3-aminopropyl)octadec-9-enyl]amino]propyl]piperazin-1-yl]propyl]-3-[(Z)-pentadec-6-enyl]hexane-1,6-diamine
CID 66778059
(6Z,9Z,28Z,31Z)-N-methyl-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine
CID 71554278
N-methyl-N-(4-piperidin-4-ylbutyl)heptatriaconta-6,9,28,31-tetraen-19-amine
CID 78109870
2-Butyl-1-[[4-(6-ethylcyclohexen-1-yl)cycloheptyl]methyl]-4,5-dimethylimidazolidine
CID 91325695
1-N'-[2-amino-1-(1-prop-2-enylpyrrolidin-3-yl)ethyl]-1-N-[(4R)-4-methylcyclohexen-1-yl]propane-1,1-diamine
CID 118465702
N-[4-(3-methylimidazolidin-4-yl)butyl]heptatriaconta-6,9,28,31-tetraen-19-amine
CID 123321552
1-Heptatriaconta-6,9,28,31-tetraen-19-yl-4-(2-imidazolidin-1-ylethyl)piperazine
CID 123542715
20,21-bis(heptadeca-8,11-dienyl)-19-N-(3-imidazolidin-4-ylpropyl)-22-N-(4-piperidin-1-ylbutyl)tetraconta-6,9,31,34-tetraene-19,22-diamine
CID 123776810
N-[4-[2-[5-[3-[heptatriaconta-6,9,28,31-tetraen-19-yl(methyl)amino]propyl]-2-methyl-2,4-dihydroimidazol-3-yl]piperidin-4-yl]butyl]-N-methylheptatriaconta-6,9,28,31-tetraen-19-amine
CID 123931181
(9Z,29Z)-19-[(Z)-octadec-9-enyl]-20-N-(2-piperazin-1-ylethyl)octatriaconta-9,29-diene-19,20-diamine
CID 129286305
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[3-[heptatriaconta-6,9,28,31-tetraen-19-yl(methyl)amino]propyl]imidazolidin-1-yl]piperidin-4-yl]butyl]-N-methylheptatriaconta-6,9,28,31-tetraen-19-amine?
The IUPAC name of N-[4-[2-[4-[3-[heptatriaconta-6,9,28,31-tetraen-19-yl(methyl)amino]propyl]imidazolidin-1-yl]piperidin-4-yl]butyl]-N-methylheptatriaconta-6,9,28,31-tetraen-19-amine (CID 123873821) is N-[4-[2-[4-[3-[heptatriaconta-6,9,28,31-tetraen-19-yl(methyl)amino]propyl]imidazolidin-1-yl]piperidin-4-yl]butyl]-N-methylheptatriaconta-6,9,28,31-tetraen-19-amine.
What is the SMILES notation for N-[4-[2-[4-[3-[heptatriaconta-6,9,28,31-tetraen-19-yl(methyl)amino]propyl]imidazolidin-1-yl]piperidin-4-yl]butyl]-N-methylheptatriaconta-6,9,28,31-tetraen-19-amine?
The canonical SMILES for N-[4-[2-[4-[3-[heptatriaconta-6,9,28,31-tetraen-19-yl(methyl)amino]propyl]imidazolidin-1-yl]piperidin-4-yl]butyl]-N-methylheptatriaconta-6,9,28,31-tetraen-19-amine is CCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)N(C)CCCCC1CCNC(N2CNC(CCCN(C)C(CCCCCCCCC=CCC=CCCCCC)CCCCCCCCC=CCC=CCCCCC)C2)C1.
What is the InChIKey of N-[4-[2-[4-[3-[heptatriaconta-6,9,28,31-tetraen-19-yl(methyl)amino]propyl]imidazolidin-1-yl]piperidin-4-yl]butyl]-N-methylheptatriaconta-6,9,28,31-tetraen-19-amine?
The InChIKey is ANUTUJZFJZQZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H169N5/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-63-67-76-89(77-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-2)94(5)82-72-71-74-87-80-81-92-91(84-87)96-85-88(93-86-96)75-73-83-95(6)90(78-69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-3)79-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-4/h23-30,35-42,87-93H,7-22,31-34,43-86H2,1-6H3.
What are the key properties of N-[4-[2-[4-[3-[heptatriaconta-6,9,28,31-tetraen-19-yl(methyl)amino]propyl]imidazolidin-1-yl]piperidin-4-yl]butyl]-N-methylheptatriaconta-6,9,28,31-tetraen-19-amine?
N-[4-[2-[4-[3-[heptatriaconta-6,9,28,31-tetraen-19-yl(methyl)amino]propyl]imidazolidin-1-yl]piperidin-4-yl]butyl]-N-methylheptatriaconta-6,9,28,31-tetraen-19-amine has a molecular weight of 1333.39 g/mol, XLogP of 27.91, 72 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[3-[heptatriaconta-6,9,28,31-tetraen-19-yl(methyl)amino]propyl]imidazolidin-1-yl]piperidin-4-yl]butyl]-N-methylheptatriaconta-6,9,28,31-tetraen-19-amine is sourced from PubChem (CID 123873821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).