(E,2S)-2,7,8-trimethyl-15-[17-(2-methyl-3-propylsulfanylbutyl)sulfanylheptadecylsulfanyl]pentadec-10-en-1-amine

C43H87NS3 — CID 155207463

IUPAC(E,2S)-2,7,8-trimethyl-15-[17-(2-methyl-3-propylsulfanylbutyl)sulfanylheptadecylsulfanyl]pentadec-10-en-1-amine
SMILESCCCSC(C)C(C)CSCCCCCCCCCCCCCCCCCSCCCC/C=C/CC(C)C(C)CCCC[C@H](C)CN
InChIInChI=1S/C43H87NS3/c1-7-33-47-43(6)42(5)38-46-36-29-22-18-16-14-12-10-8-9-11-13-15-17-21-27-34-45-35-28-23-19-20-24-31-40(3)41(4)32-26-25-30-39(2)37-44/h20,24,39-43H,7-19,21-23,25-38,44H2,1-6H3/b24-20+/t39-,40?,41?,42?,43?/m0/s1
InChIKeyMXFLOSADQSGLDW-SDOJRRHWSA-N
MW714.38 g/mol
LogP15.02
Rot. Bonds38

About (E,2S)-2,7,8-trimethyl-15-[17-(2-methyl-3-propylsulfanylbutyl)sulfanylheptadecylsulfanyl]pentadec-10-en-1-amine

(E,2S)-2,7,8-trimethyl-15-[17-(2-methyl-3-propylsulfanylbutyl)sulfanylheptadecylsulfanyl]pentadec-10-en-1-amine (PubChem CID 155207463) has the molecular formula C43H87NS3 and a molecular weight of 714.38 g/mol. Its IUPAC name is (E,2S)-2,7,8-trimethyl-15-[17-(2-methyl-3-propylsulfanylbutyl)sulfanylheptadecylsulfanyl]pentadec-10-en-1-amine.

Molecular Properties

Compound Name(E,2S)-2,7,8-trimethyl-15-[17-(2-methyl-3-propylsulfanylbutyl)sulfanylheptadecylsulfanyl]pentadec-10-en-1-amine
PubChem CID155207463
Molecular FormulaC43H87NS3
Molecular Weight714.38 g/mol
Exact Mass713.60
IUPAC Name(E,2S)-2,7,8-trimethyl-15-[17-(2-methyl-3-propylsulfanylbutyl)sulfanylheptadecylsulfanyl]pentadec-10-en-1-amine
SMILESCCCSC(C)C(C)CSCCCCCCCCCCCCCCCCCSCCCC/C=C/CC(C)C(C)CCCC[C@H](C)CN
InChIInChI=1S/C43H87NS3/c1-7-33-47-43(6)42(5)38-46-36-29-22-18-16-14-12-10-8-9-11-13-15-17-21-27-34-45-35-28-23-19-20-24-31-40(3)41(4)32-26-25-30-39(2)37-44/h20,24,39-43H,7-19,21-23,25-38,44H2,1-6H3/b24-20+/t39-,40?,41?,42?,43?/m0/s1
InChIKeyMXFLOSADQSGLDW-SDOJRRHWSA-N
XLogP15.02
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.38
LogP ≤ 515.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-2,7,8-trimethyl-15-[17-(2-methyl-3-propylsulfanylbutyl)sulfanylheptadecylsulfanyl]pentadec-10-en-1-amine?
The IUPAC name of (E,2S)-2,7,8-trimethyl-15-[17-(2-methyl-3-propylsulfanylbutyl)sulfanylheptadecylsulfanyl]pentadec-10-en-1-amine (CID 155207463) is (E,2S)-2,7,8-trimethyl-15-[17-(2-methyl-3-propylsulfanylbutyl)sulfanylheptadecylsulfanyl]pentadec-10-en-1-amine.
What is the SMILES notation for (E,2S)-2,7,8-trimethyl-15-[17-(2-methyl-3-propylsulfanylbutyl)sulfanylheptadecylsulfanyl]pentadec-10-en-1-amine?
The canonical SMILES for (E,2S)-2,7,8-trimethyl-15-[17-(2-methyl-3-propylsulfanylbutyl)sulfanylheptadecylsulfanyl]pentadec-10-en-1-amine is CCCSC(C)C(C)CSCCCCCCCCCCCCCCCCCSCCCC/C=C/CC(C)C(C)CCCC[C@H](C)CN.
What is the InChIKey of (E,2S)-2,7,8-trimethyl-15-[17-(2-methyl-3-propylsulfanylbutyl)sulfanylheptadecylsulfanyl]pentadec-10-en-1-amine?
The InChIKey is MXFLOSADQSGLDW-SDOJRRHWSA-N. The full InChI is InChI=1S/C43H87NS3/c1-7-33-47-43(6)42(5)38-46-36-29-22-18-16-14-12-10-8-9-11-13-15-17-21-27-34-45-35-28-23-19-20-24-31-40(3)41(4)32-26-25-30-39(2)37-44/h20,24,39-43H,7-19,21-23,25-38,44H2,1-6H3/b24-20+/t39-,40?,41?,42?,43?/m0/s1.
What are the key properties of (E,2S)-2,7,8-trimethyl-15-[17-(2-methyl-3-propylsulfanylbutyl)sulfanylheptadecylsulfanyl]pentadec-10-en-1-amine?
(E,2S)-2,7,8-trimethyl-15-[17-(2-methyl-3-propylsulfanylbutyl)sulfanylheptadecylsulfanyl]pentadec-10-en-1-amine has a molecular weight of 714.38 g/mol, XLogP of 15.02, 38 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2,7,8-trimethyl-15-[17-(2-methyl-3-propylsulfanylbutyl)sulfanylheptadecylsulfanyl]pentadec-10-en-1-amine is sourced from PubChem (CID 155207463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).