N-(anthracen-9-ylmethyl)-4-[4-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]piperazin-1-yl]butan-1-amine

C68H101N3 — CID 44626870

IUPACN-(anthracen-9-ylmethyl)-4-[4-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]piperazin-1-yl]butan-1-amine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CN1CCN(CCCCNCc2c3ccccc3cc3ccccc23)CC1
InChIInChI=1S/C68H101N3/c1-55(2)25-17-26-56(3)27-18-28-57(4)29-19-30-58(5)31-20-32-59(6)33-21-34-60(7)35-22-36-61(8)37-23-38-62(9)39-24-40-63(10)45-48-71-51-49-70(50-52-71)47-16-15-46-69-54-68-66-43-13-11-41-64(66)53-65-42-12-14-44-67(65)68/h11-14,25,27,29,31,33,35,37,39,41-45,53,69H,15-24,26,28,30,32,34,36,38,40,46-52,54H2,1-10H3/b56-27+,57-29+,58-31+,59-33+,60-35+,61-37+,62-39+,63-45+
InChIKeyJCCLJBFSEALXFP-JRYNTLECSA-N
MW960.58 g/mol
LogP19.26
Rot. Bonds33

About N-(anthracen-9-ylmethyl)-4-[4-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]piperazin-1-yl]butan-1-amine

N-(anthracen-9-ylmethyl)-4-[4-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]piperazin-1-yl]butan-1-amine (PubChem CID 44626870) has the molecular formula C68H101N3 and a molecular weight of 960.58 g/mol. Its IUPAC name is N-(anthracen-9-ylmethyl)-4-[4-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]piperazin-1-yl]butan-1-amine.

Molecular Properties

Compound NameN-(anthracen-9-ylmethyl)-4-[4-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]piperazin-1-yl]butan-1-amine
PubChem CID44626870
Molecular FormulaC68H101N3
Molecular Weight960.58 g/mol
Exact Mass959.80
IUPAC NameN-(anthracen-9-ylmethyl)-4-[4-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]piperazin-1-yl]butan-1-amine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CN1CCN(CCCCNCc2c3ccccc3cc3ccccc23)CC1
InChIInChI=1S/C68H101N3/c1-55(2)25-17-26-56(3)27-18-28-57(4)29-19-30-58(5)31-20-32-59(6)33-21-34-60(7)35-22-36-61(8)37-23-38-62(9)39-24-40-63(10)45-48-71-51-49-70(50-52-71)47-16-15-46-69-54-68-66-43-13-11-41-64(66)53-65-42-12-14-44-67(65)68/h11-14,25,27,29,31,33,35,37,39,41-45,53,69H,15-24,26,28,30,32,34,36,38,40,46-52,54H2,1-10H3/b56-27+,57-29+,58-31+,59-33+,60-35+,61-37+,62-39+,63-45+
InChIKeyJCCLJBFSEALXFP-JRYNTLECSA-N
XLogP19.26
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.58
LogP ≤ 519.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-(anthracen-9-ylmethyl)-4-[4-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]piperazin-1-yl]butan-1-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(anthracen-9-ylmethyl)-4-[4-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]piperazin-1-yl]butan-1-amine?
The IUPAC name of N-(anthracen-9-ylmethyl)-4-[4-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]piperazin-1-yl]butan-1-amine (CID 44626870) is N-(anthracen-9-ylmethyl)-4-[4-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]piperazin-1-yl]butan-1-amine.
What is the SMILES notation for N-(anthracen-9-ylmethyl)-4-[4-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]piperazin-1-yl]butan-1-amine?
The canonical SMILES for N-(anthracen-9-ylmethyl)-4-[4-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]piperazin-1-yl]butan-1-amine is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CN1CCN(CCCCNCc2c3ccccc3cc3ccccc23)CC1.
What is the InChIKey of N-(anthracen-9-ylmethyl)-4-[4-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]piperazin-1-yl]butan-1-amine?
The InChIKey is JCCLJBFSEALXFP-JRYNTLECSA-N. The full InChI is InChI=1S/C68H101N3/c1-55(2)25-17-26-56(3)27-18-28-57(4)29-19-30-58(5)31-20-32-59(6)33-21-34-60(7)35-22-36-61(8)37-23-38-62(9)39-24-40-63(10)45-48-71-51-49-70(50-52-71)47-16-15-46-69-54-68-66-43-13-11-41-64(66)53-65-42-12-14-44-67(65)68/h11-14,25,27,29,31,33,35,37,39,41-45,53,69H,15-24,26,28,30,32,34,36,38,40,46-52,54H2,1-10H3/b56-27+,57-29+,58-31+,59-33+,60-35+,61-37+,62-39+,63-45+.
What are the key properties of N-(anthracen-9-ylmethyl)-4-[4-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]piperazin-1-yl]butan-1-amine?
N-(anthracen-9-ylmethyl)-4-[4-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]piperazin-1-yl]butan-1-amine has a molecular weight of 960.58 g/mol, XLogP of 19.26, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(anthracen-9-ylmethyl)-4-[4-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]piperazin-1-yl]butan-1-amine is sourced from PubChem (CID 44626870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).