5-N-[2-[2-(diethylamino)ethyl-heptatriaconta-6,9,28,31-tetraen-19-ylamino]ethyl]-1-N-[2-(dimethylamino)ethyl]-5-N,3-diethyl-1-N-heptatriaconta-6,9,28,31-tetraen-19-yl-3-methylhexane-1,5-diamine

C97H185N5 — CID 123451499

IUPAC5-N-[2-[2-(diethylamino)ethyl-heptatriaconta-6,9,28,31-tetraen-19-ylamino]ethyl]-1-N-[2-(dimethylamino)ethyl]-5-N,3-diethyl-1-N-heptatriaconta-6,9,28,31-tetraen-19-yl-3-methylhexane-1,5-diamine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)N(CCN(CC)CC)CCN(CC)C(C)CC(C)(CC)CCN(CCN(C)C)C(CCCCCCCCC=CCC=CCCCCC)CCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C97H185N5/c1-13-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-81-95(82-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-14-2)101(89-87-98(11)12)86-85-97(10,17-5)93-94(9)100(20-8)91-92-102(90-88-99(18-6)19-7)96(83-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-15-3)84-80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-16-4/h33-40,45-52,94-96H,13-32,41-44,53-93H2,1-12H3
InChIKeyFYPFFYKSFJFVAT-UHFFFAOYSA-N
MW1421.58 g/mol
LogP29.95
Rot. Bonds81

About 5-N-[2-[2-(diethylamino)ethyl-heptatriaconta-6,9,28,31-tetraen-19-ylamino]ethyl]-1-N-[2-(dimethylamino)ethyl]-5-N,3-diethyl-1-N-heptatriaconta-6,9,28,31-tetraen-19-yl-3-methylhexane-1,5-diamine

5-N-[2-[2-(diethylamino)ethyl-heptatriaconta-6,9,28,31-tetraen-19-ylamino]ethyl]-1-N-[2-(dimethylamino)ethyl]-5-N,3-diethyl-1-N-heptatriaconta-6,9,28,31-tetraen-19-yl-3-methylhexane-1,5-diamine (PubChem CID 123451499) has the molecular formula C97H185N5 and a molecular weight of 1421.58 g/mol. Its IUPAC name is 5-N-[2-[2-(diethylamino)ethyl-heptatriaconta-6,9,28,31-tetraen-19-ylamino]ethyl]-1-N-[2-(dimethylamino)ethyl]-5-N,3-diethyl-1-N-heptatriaconta-6,9,28,31-tetraen-19-yl-3-methylhexane-1,5-diamine.

Molecular Properties

Compound Name5-N-[2-[2-(diethylamino)ethyl-heptatriaconta-6,9,28,31-tetraen-19-ylamino]ethyl]-1-N-[2-(dimethylamino)ethyl]-5-N,3-diethyl-1-N-heptatriaconta-6,9,28,31-tetraen-19-yl-3-methylhexane-1,5-diamine
PubChem CID123451499
Molecular FormulaC97H185N5
Molecular Weight1421.58 g/mol
Exact Mass1420.46
IUPAC Name5-N-[2-[2-(diethylamino)ethyl-heptatriaconta-6,9,28,31-tetraen-19-ylamino]ethyl]-1-N-[2-(dimethylamino)ethyl]-5-N,3-diethyl-1-N-heptatriaconta-6,9,28,31-tetraen-19-yl-3-methylhexane-1,5-diamine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)N(CCN(CC)CC)CCN(CC)C(C)CC(C)(CC)CCN(CCN(C)C)C(CCCCCCCCC=CCC=CCCCCC)CCCCCCCCC=CCC=CCCCCC
InChIInChI=1S/C97H185N5/c1-13-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-81-95(82-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-14-2)101(89-87-98(11)12)86-85-97(10,17-5)93-94(9)100(20-8)91-92-102(90-88-99(18-6)19-7)96(83-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-15-3)84-80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-16-4/h33-40,45-52,94-96H,13-32,41-44,53-93H2,1-12H3
InChIKeyFYPFFYKSFJFVAT-UHFFFAOYSA-N
XLogP29.95
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds81
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001421.58
LogP ≤ 529.95
H-Bond Donors ≤ 50
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 5-N-[2-[2-(diethylamino)ethyl-heptatriaconta-6,9,28,31-tetraen-19-ylamino]ethyl]-1-N-[2-(dimethylamino)ethyl]-5-N,3-diethyl-1-N-heptatriaconta-6,9,28,31-tetraen-19-yl-3-methylhexane-1,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-[2-[2-(diethylamino)ethyl-heptatriaconta-6,9,28,31-tetraen-19-ylamino]ethyl]-1-N-[2-(dimethylamino)ethyl]-5-N,3-diethyl-1-N-heptatriaconta-6,9,28,31-tetraen-19-yl-3-methylhexane-1,5-diamine?
The IUPAC name of 5-N-[2-[2-(diethylamino)ethyl-heptatriaconta-6,9,28,31-tetraen-19-ylamino]ethyl]-1-N-[2-(dimethylamino)ethyl]-5-N,3-diethyl-1-N-heptatriaconta-6,9,28,31-tetraen-19-yl-3-methylhexane-1,5-diamine (CID 123451499) is 5-N-[2-[2-(diethylamino)ethyl-heptatriaconta-6,9,28,31-tetraen-19-ylamino]ethyl]-1-N-[2-(dimethylamino)ethyl]-5-N,3-diethyl-1-N-heptatriaconta-6,9,28,31-tetraen-19-yl-3-methylhexane-1,5-diamine.
What is the SMILES notation for 5-N-[2-[2-(diethylamino)ethyl-heptatriaconta-6,9,28,31-tetraen-19-ylamino]ethyl]-1-N-[2-(dimethylamino)ethyl]-5-N,3-diethyl-1-N-heptatriaconta-6,9,28,31-tetraen-19-yl-3-methylhexane-1,5-diamine?
The canonical SMILES for 5-N-[2-[2-(diethylamino)ethyl-heptatriaconta-6,9,28,31-tetraen-19-ylamino]ethyl]-1-N-[2-(dimethylamino)ethyl]-5-N,3-diethyl-1-N-heptatriaconta-6,9,28,31-tetraen-19-yl-3-methylhexane-1,5-diamine is CCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)N(CCN(CC)CC)CCN(CC)C(C)CC(C)(CC)CCN(CCN(C)C)C(CCCCCCCCC=CCC=CCCCCC)CCCCCCCCC=CCC=CCCCCC.
What is the InChIKey of 5-N-[2-[2-(diethylamino)ethyl-heptatriaconta-6,9,28,31-tetraen-19-ylamino]ethyl]-1-N-[2-(dimethylamino)ethyl]-5-N,3-diethyl-1-N-heptatriaconta-6,9,28,31-tetraen-19-yl-3-methylhexane-1,5-diamine?
The InChIKey is FYPFFYKSFJFVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H185N5/c1-13-21-25-29-33-37-41-45-49-53-57-61-65-69-73-77-81-95(82-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-14-2)101(89-87-98(11)12)86-85-97(10,17-5)93-94(9)100(20-8)91-92-102(90-88-99(18-6)19-7)96(83-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-15-3)84-80-76-72-68-64-60-56-52-48-44-40-36-32-28-24-16-4/h33-40,45-52,94-96H,13-32,41-44,53-93H2,1-12H3.
What are the key properties of 5-N-[2-[2-(diethylamino)ethyl-heptatriaconta-6,9,28,31-tetraen-19-ylamino]ethyl]-1-N-[2-(dimethylamino)ethyl]-5-N,3-diethyl-1-N-heptatriaconta-6,9,28,31-tetraen-19-yl-3-methylhexane-1,5-diamine?
5-N-[2-[2-(diethylamino)ethyl-heptatriaconta-6,9,28,31-tetraen-19-ylamino]ethyl]-1-N-[2-(dimethylamino)ethyl]-5-N,3-diethyl-1-N-heptatriaconta-6,9,28,31-tetraen-19-yl-3-methylhexane-1,5-diamine has a molecular weight of 1421.58 g/mol, XLogP of 29.95, 81 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[2-[2-(diethylamino)ethyl-heptatriaconta-6,9,28,31-tetraen-19-ylamino]ethyl]-1-N-[2-(dimethylamino)ethyl]-5-N,3-diethyl-1-N-heptatriaconta-6,9,28,31-tetraen-19-yl-3-methylhexane-1,5-diamine is sourced from PubChem (CID 123451499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).