2-[(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]sulfanylethanamine

C47H79NS — CID 15234937

IUPAC2-[(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]sulfanylethanamine
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/CSCCN
InChIInChI=1S/C47H79NS/c1-39(2)19-11-20-40(3)21-12-22-41(4)23-13-24-42(5)25-14-26-43(6)27-15-28-44(7)29-16-30-45(8)31-17-32-46(9)33-18-34-47(10)35-37-49-38-36-48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36-38,48H2,1-10H3/b40-21+,41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+
InChIKeyHIDHPPQRAJGWQK-OPSRSWOASA-N
MW690.22 g/mol
LogP15.46
Rot. Bonds28

About 2-[(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]sulfanylethanamine

2-[(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]sulfanylethanamine (PubChem CID 15234937) has the molecular formula C47H79NS and a molecular weight of 690.22 g/mol. Its IUPAC name is 2-[(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]sulfanylethanamine.

Molecular Properties

Compound Name2-[(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]sulfanylethanamine
PubChem CID15234937
Molecular FormulaC47H79NS
Molecular Weight690.22 g/mol
Exact Mass689.59
IUPAC Name2-[(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]sulfanylethanamine
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/CSCCN
InChIInChI=1S/C47H79NS/c1-39(2)19-11-20-40(3)21-12-22-41(4)23-13-24-42(5)25-14-26-43(6)27-15-28-44(7)29-16-30-45(8)31-17-32-46(9)33-18-34-47(10)35-37-49-38-36-48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36-38,48H2,1-10H3/b40-21+,41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+
InChIKeyHIDHPPQRAJGWQK-OPSRSWOASA-N
XLogP15.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.22
LogP ≤ 515.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(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]sulfanylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(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]sulfanylethanamine?
The IUPAC name of 2-[(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]sulfanylethanamine (CID 15234937) is 2-[(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]sulfanylethanamine.
What is the SMILES notation for 2-[(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]sulfanylethanamine?
The canonical SMILES for 2-[(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]sulfanylethanamine 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/CSCCN.
What is the InChIKey of 2-[(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]sulfanylethanamine?
The InChIKey is HIDHPPQRAJGWQK-OPSRSWOASA-N. The full InChI is InChI=1S/C47H79NS/c1-39(2)19-11-20-40(3)21-12-22-41(4)23-13-24-42(5)25-14-26-43(6)27-15-28-44(7)29-16-30-45(8)31-17-32-46(9)33-18-34-47(10)35-37-49-38-36-48/h19,21,23,25,27,29,31,33,35H,11-18,20,22,24,26,28,30,32,34,36-38,48H2,1-10H3/b40-21+,41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+.
What are the key properties of 2-[(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]sulfanylethanamine?
2-[(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]sulfanylethanamine has a molecular weight of 690.22 g/mol, XLogP of 15.46, 28 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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]sulfanylethanamine is sourced from PubChem (CID 15234937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).